Artykuły w czasopismach: „EV Code”

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Paolillo, Mayra, Sergio Comincini i Sergio Schinelli. "Fostering “Education”: Do Extracellular Vesicles Exploit Their Own Delivery Code?" Cells 10, nr 7 (9.07.2021): 1741. http://dx.doi.org/10.3390/cells10071741.

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Extracellular vesicles (EVs), comprising large microvesicles (MVs) and exosomes (EXs), play a key role in intercellular communication, both in physiological and in a wide variety of pathological conditions. However, the education of EV target cells has so far mainly been investigated as a function of EX cargo, while few studies have focused on the characterization of EV surface membrane molecules and the mechanisms that mediate the addressability of specific EVs to different cell types and tissues. Identifying these mechanisms will help fulfill the diagnostic, prognostic, and therapeutic promises fueled by our growing knowledge of EVs. In this review, we first discuss published studies on the presumed EV “delivery code” and on the combinations of the hypothesized EV surface membrane “sender” and “recipient” molecules that may mediate EV targeting in intercellular communication. Then we briefly review the main experimental approaches and techniques, and the bioinformatic tools that can be used to identify and characterize the structure and functional role of EV surface membrane molecules. In the final part, we present innovative techniques and directions for future research that would improve and deepen our understandings of EV-cell targeting.

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Du, Chang Qing, Yong Shan Liu, Fu Wu Yan i Gang Du. "Control Strategy Design and Validation for EV Based on Rapid Prototyping Platform". Applied Mechanics and Materials 511-512 (luty 2014): 1085–94. http://dx.doi.org/10.4028/www.scientific.net/amm.511-512.1085.

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To address the control strategy optimization issue of Electric Vehicles (EV), this paper designed distributed control system based on CAN network for EV, constructed a real time EV control model by Simulink and Stateflow. The model was converted to C code After simulating of the model had been conducted on PC, then the C code was downloaded to the rapid prototyping platform ControlBase_VT, and a model based prototyping controller for EV was developed. The prototype controller was mounted to a car, and vehicle control strategy is tested, analyzed and optimized. Using rich hardware resources of rapid prototyping platform and the conversion function from simulink model to executable C code, rapid development and optimization of control strategies is easy to be achieved, simple method is provided for the development, validation and optimization of control strategy, and development period and cost is reduced compared to self-built based hardware development.

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Shi, Hongqing, M. W. Radny i P. V. Smith. "Boron Segregation on the ${\rm Si}(111)\sqrt{3} \times \sqrt{3}{\rm R}30^\circ$ Surface". Surface Review and Letters 10, nr 02n03 (kwiecień 2003): 201–5. http://dx.doi.org/10.1142/s0218625x03004780.

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In this paper we report the results of calculations of the energies associated with the segregation of boron on the [Formula: see text] surface. These calculations have been carried out using the plane wave pseudopotential density functional code fhi98md in a periodic slab formalism. The segregation energy is predicted to be -0.77 eV. This prediction is intermediate between the "experimentally determined" values of -0.33 eV and -0.48 eV, and the values of -1.83 eV and -2.10 eV determined from AM1 cluster calculations. Additional information has been obtained by performing ab initio density functional cluster calculations using the Gaussian98 code. These latter results indicate that the AM1 calculations significantly overestimate the segregation energy of boron on the [Formula: see text] surface. They also provide strong support for the fhi98md calculations.

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Donaldson, Stewart I. "Using program theory-driven evaluation science to crack the Da Vinci code". New Directions for Evaluation 2005, nr 106 (2005): 65–84. http://dx.doi.org/10.1002/ev.152.

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Shang, Xue Fu, Ya Wei Wang i Ming Qiu Tan. "Full-Potential Study of the Magneto-Optical Kerr Effect for AuMnSb and AuMnSn". Advanced Materials Research 750-752 (sierpień 2013): 941–45. http://dx.doi.org/10.4028/www.scientific.net/amr.750-752.941.

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The magneto-optical Kerr effect (MOKE) for both Heusler type alloys (AuMnSb and AuMnSn) were studied using the full-potential linearized augmented plane-wave (FP-LAPW) method, based on the density functional theory implemented in the WIEN2k code. The differences with previous calculations on the Kerr spectra have been found explicitly. At proper Lorentzian such asδ= 0.4 eV, the calculated Kerr angle of AuMnSn reaches its maxima +0.3° near 0.6 eV and-0.5° at 5.2 eV, respectively while the MOKE spectra of AuMnSb exhibit less prominent Peaks (+0.5° at 0.3 eV, -1.9° at 0.9 eV, -1.0° at 2.4 eV and-2.0° at 5.3 eV). The results on the spectra in this work showed quite a lot differences with all previous all-electron calculations. It is concluded that the contribution from Sb (or Sn) site to the magneto-optical kerr effect is quite crucial in Heuslar alloys.

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Akbarova, S. M., S. H. Gahramanov i D. M. Mirzayeva. "Study of the thermophysical kinetics of additional concrete samples". Modern Physics Letters B 34, nr 24 (12.06.2020): 2050252. http://dx.doi.org/10.1142/s0217984920502528.

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In this work, Fix 1211 addition has been used in different amount in the iron mix. The samples prepared have been used thermically in the temperature 77[Formula: see text]C in normal atmosphere condition. The samples thermically developed have been thermically analyzed with the constant 5[Formula: see text]C/min of 20 ml/min argon gas from 30[Formula: see text]C up to 900[Formula: see text]C. Thermo-physical mechanisms have been researched in the cement, sand and road metal with the thermogravimetric (TG) and Differential Scanning Calorimetry (DSC) analysis. Mass kinetics, activation energy and special heat capacity have been researched for different temperature intervals. The decomposition mechanism of the mass in stages and the speed of decomposition is equal to the cost of the heat flow. The mass loss has been determined in 6.99 mg under the first code, 5.82 mg under the second code, 5.63 mg under the third code, 4.65 mg under the fourth code in [Formula: see text]C temperature interval. In addition, it has been researched that the activation energy has been changed between 0.56–0.80 eV and 0.23–0.36 eV under each code and phase passage.

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YASHIN, I. I., M. B. AMELCHAKOV, N. S. BARBASHINA, A. G. BOGDANOV, D. V. CHERNOV, V. V. KINDIN, R. P. KOKOULIN i in. "OBSERVATION OF UHECRs IN HORIZONTAL FLUX". International Journal of Modern Physics A 20, nr 29 (20.11.2005): 6937–40. http://dx.doi.org/10.1142/s0217751x05030521.

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Preliminary results of muon bundle studies in of zenith angle range θ ≥ 60° and multiplicities by means of coordinate detector DECOR are discussed. Estimates of muon bundle characteristics at large zenith angles obtained with CORSIKA code demonstrate the ability of such not large detector as NEVOD-DECOR complex to perform cosmic ray studies in a very wide energy range from 1011 eV to more than 1017 eV.

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Adamu, M. A., K. Lawal, K. Lawal i A. Saminu. "DFT COMPUTATION OF THE BAND STRUCTURE AND DENSITY OF STATE FOR ZnO HALITE STRUCTURE USING FHI-aims CODE." FUDMA JOURNAL OF SCIENCES 4, nr 2 (3.07.2020): 490–98. http://dx.doi.org/10.33003/fjs-2020-0402-231.

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This research work is on Density Functional Theory (DFT) within Local Density Approximation as parameterised by Perdew and Wang (pw-lda).The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHI-aims) code based on numerical atomic-centered orbital basis sets. The electronic band structure, density of state (DOS) and band gap energy were calculated for ZnO compound. The band structure and Density of States (DOS) diagrams are plotted from the calculated equilibrium lattice parameters. The experimentally lattice constant values were used to calculate the minimum total energy. The calculated electronic band structure results show that ZnO (Halite) is an indirect semiconductor with energy band gap of 0.89 eV. Hence, the HOMO is -0.863382 eV at L_symmetry point and LUMO is 0.0239417 eV at ᴦ- point. The DOS energy level within the compound shows considerable high state of electron occupation and the DOS observed around the Fermi level at zero level indicate that it has conducting properties. In general, FHI-aims code has shown better accuracy and prediction of band structure calculation within reasonable computational methods.

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Mahla, S., R. Agrawal, S. Kumar, P. Singh, M. Lal, S. Singh i A. S. Verma. "Theoretical investigation of fundamental physical properties of full-Heusler Co2VZ (Z= Al, Bi, Ga, Ge) compounds". Chalcogenide Letters 20, nr 7 (2023): 535–47. http://dx.doi.org/10.15251/cl.2023.207.535.

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A subclass of ternary intermetallic known as Heusler compounds is being employed in the steel industry to increase material strength. This study examines the structural, electrical, optical, and magnetic properties of Co2VZ (Z=Al, Bi, Ge, Si) compounds using two different methods. First is full potential linearized augmented plane wave (FP-LAPW) method by WIEN2k and second is pseudo potential method by Atomic Tool Kit-Virtual Nano-Lab. The equivalent energy gaps in the minority-spin of Co2VZ (Z= Al, Bi, Ga, Ge) with WIEN2k code, which displays 100% spin polarization, are 0.703, 0.384, 0.186, and 0.67 eV near to the Fermi level. Furthermore, it is discovered that these compounds are absolutely half-metallic ferromagnetic (HMF). With the exception of Co2VBi, which exhibits metallic properties, the aforementioned compounds exhibit 0.525, 0.0, 0.553, and 0.786 eV band gaps in the ATK-VNL code and indicate 100% spin polarization. The magnetic moments of the compounds Co2VZ (Z= Al, Bi, Ga, Ge) are found to be 2.976, 4.003, 1.989, and 3.001 µB, respectively, in the WIEN2k code. The relative magnetic moments of the aforementioned compounds are also 1.991, 3.947, 1.999, and 2.997 µB, according to the ATK-VNL code.

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Alhodaib, Aiyeshah. "Evaluation of In Doped GaAs Alloys to Optimize Electronic, Thermoelectric and Mechanical Properties". Materials 15, nr 5 (26.02.2022): 1781. http://dx.doi.org/10.3390/ma15051781.

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The electronic, mechanical and transport properties of the In substitution in GaAs are investigated by the TB-mBJ potential, BoltzTraP code and Charpin tensor matrix analysis using Wien2k code. The formation energies of the alloys Ga1−xInxAs (x = 0.0, 0.25, 0.50, 0.75 and 1.0) confirm that they are thermodynamically favorable. The directional symmetry changes when increasing the In concentration and reduces the bandgap from 1.55 eV (GaAs) to 0.57 eV (InAs), as well as reducing the electrical conductivity and increasing the Seebeck coefficient. The thermoelectric performance is depicted by the power factor without including lattice vibration. The elastic properties’ analysis shows mechanical stability, and elastic moduli decrease with an increasing In in GaAs, which converts the brittle nature to ductile. The Debye temperature, hardness and thermal conductivity decrease, thus, increasing their importance for device fabrications.

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Nabil, Beloufa, Ismail Ouadha, Cherchab Youcef, Souad Louhibi-Fasla, Bekheira Samir, Hocine Kamel i Baida Abdelbasset. "Structural, Electronic and Optical Properties of Sc_xGa_1-xP Alloys An: Ab Initio Study". Annals of West University of Timisoara - Physics 63, nr 1 (1.12.2021): 111–28. http://dx.doi.org/10.2478/awutp-2021-0008.

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Abstract The structural, electronic and optical properties of the of ScxGa1-xP alloys have been investigated by using the full-potential plane-wave FP-LAPW method as implemented in the Wien2k code. The exchange-correlation (XC) energy of electrons was treated using the Perdewe-Burke-Ernzerhof parametrization (PBEGGA), and the Tran-Blaha modified Beck-Johnson potential (TB–mBJ). The lattice constant and the bulk modulus have been calculated and analyzed where a deviation from Végard’s law is observed for both. The calculation of the band structure of binary GaP shows that there is an indirect gap of 2.27 eV, while for the ScxGa1-xP compounds there are direct gaps with values of 1.91 eV, 1, 39 eV, 2.04 eV and 1.849 eV for x = 0.25, 0.5, 0, 75 and 1, respectively. At ambient pressure, the refractive index and the dielectric constant are in good agreement with the experimental results. The extinction coefficient does not begin to increase until a threshold, which represents the optical gap. This threshold is equal to 1.224 eV and it starts to increase to reach a maximum at an energy of 3.551 eV.

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Eggleton, Peter P. "Numerical Evolution of Single, Binary and Triple Stars". Proceedings of the International Astronomical Union 3, S246 (wrzesień 2007): 228–32. http://dx.doi.org/10.1017/s1743921308015640.

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AbstractI discuss my stellar evolution code Ev in the context of simulations of large clusters of stars. It has long been able to handle single stars, and also binary stars up to a point. That point is far beyond what other codes are able to do, but well short of what is necessary for believable simulations. A recent version, Ev(Twin), can in principle deal with the contact phase of binary evolution, but it is not yet clear what the physical interaction is that needs to be simulated.An upgrade, which I hope will be only a few lines, should allow it to follow Kozai cycles with tidal friction, a process that strongly influences the orbital period of close pairs that reside within wide, non-coplanar triples. However, there are many substantial gaps in the physics of even single stars, let alone binaries or triples.

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Rosu, S., E. A. Quintero, G. Rauw i P. Eenens. "New insight into the massive eccentric binary HD 165052: self-consistent orbital solution, apsidal motion, and fundamental parameters". Monthly Notices of the Royal Astronomical Society 521, nr 2 (14.03.2023): 2988–3003. http://dx.doi.org/10.1093/mnras/stad780.

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ABSTRACT HD 165052 is a short-period massive eccentric binary system that undergoes apsidal motion. As the rate of apsidal motion is directly related to the internal structure constants of the binary components, its study allows getting insight into the internal structure of the stars. We use medium- and high-resolution spectroscopic observations of HD 165052 to provide constraints on the fundamental properties of the binary system and the evolutionary state of its components. We apply a spectral disentangling code to reconstruct artefact-free spectra of the individual stars and derive the radial velocities (RVs) at the times of the observations. We perform the first analysis of the disentangled spectra with the non-local thermodynamic equilibrium model atmosphere code CMFGEN to determine the stellar properties. We derive the first self-consistent orbital solution of all existing RV data, including those reported in the literature, accounting for apsidal motion. We build, for the very first time, dedicated stellar evolution tracks with the Clés code requesting the theoretical effective temperatures and luminosities to match those obtained from our spectroscopic analysis. The binary system HD 165052, consisting of an O6.5 V((f)) primary ($T_\text{eff,P}=37\, 500 \pm 1000$ K) and an O7 V((f)) secondary ($T_\text{eff,S}=36\, 000 \pm 1000$ K), displays apsidal motion at a rate of $(11.30^{+0.64}_{-0.49})^\circ$ yr−1. Evolutionary masses are compared to minimum dynamical masses to constrain the orbital inclination. Evolutionary masses $M_\text{ev,P}=24.8\pm 1.0\, \mathrm{M}_\odot$ and $M_\text{ev,S}=20.9\pm 1.0\, \mathrm{M}_\odot$ and radii $R_\text{ev,P}=7.0^{+0.5}_{-0.4}\, \mathrm{R}_\odot$ and $R_\text{ev,S}=6.2^{+0.4}_{-0.3}\, \mathrm{R}_\odot$ are derived, and the inclination is constrained to 22.1° ≤ i ≤ 23.3°. Theoretical apsidal motion rates, derived assuming an age of 2.0 ± 0.5 Myr for the binary, are in agreement with the observational determination. The agreement with theoretical apsidal motion rates enforces the inferred values of the evolutionary stellar masses and radii.

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Fadhil, Itab, i Al-Rubaiee A. A. "Simulating and Modeling the Extensive Air Showers Development through the Estimating the Energy of some Created Particles". Al-Mustansiriyah Journal of Science 33, nr 3 (25.09.2022): 74–81. http://dx.doi.org/10.23851/mjs.v33i3.1137.

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Using the AIRES code and three hadronic interaction models, a simulation study of the energy of created particles due to the development of an extensive air shower was carried out (EPOS-LHC, QGSJET-II-04, and Sibyll2.3c). The main focus is put on the energy of the create particles as a function of depth for (12C,56Fe, p, and 28Si) primary particles with high primary energies (1017,1018,1019, and 1020) eV with two zenith angles 0° and 30°. The New parameters were obtained by fitting the energy of created particles curves using Gaussian and linear functions for created particles, initiated by primary particles at the energy 1020 eV. Good agreement was obtained by comparing the present results with results simulated by CORSIKA simulation for primary proton at the energy 1019 eV

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Lahariya, Manu, Dries F. Benoit i Chris Develder. "Synthetic Data Generator for Electric Vehicle Charging Sessions: Modeling and Evaluation Using Real-World Data". Energies 13, nr 16 (14.08.2020): 4211. http://dx.doi.org/10.3390/en13164211.

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Electric vehicle (EV) charging stations have become prominent in electricity grids in the past few years. Their increased penetration introduces both challenges and opportunities; they contribute to increased load, but also offer flexibility potential, e.g., in deferring the load in time. To analyze such scenarios, realistic EV data are required, which are hard to come by. Therefore, in this article we define a synthetic data generator (SDG) for EV charging sessions based on a large real-world dataset. Arrival times of EVs are modeled assuming that the inter-arrival times of EVs follow an exponential distribution. Connection time for EVs is dependent on the arrival time of EV, and can be described using a conditional probability distribution. This distribution is estimated using Gaussian mixture models, and departure times can calculated by sampling connection times for EV arrivals from this distribution. Our SDG is based on a novel method for the temporal modeling of EV sessions, and jointly models the arrival and departure times of EVs for a large number of charging stations. Our SDG was trained using real-world EV sessions, and used to generate synthetic samples of session data, which were statistically indistinguishable from the real-world data. We provide both (i) source code to train SDG models from new data, and (ii) trained models that reflect real-world datasets.

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Boussaha, Bouzid, i Tariq Bitam. "Earth-Skimming Ultrahigh Energy Tau Neutrinos Simulated with Monte Carlo Method and CONEX Code". Advances in High Energy Physics 2021 (18.11.2021): 1–7. http://dx.doi.org/10.1155/2021/9987060.

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This paper is aimed at studying the feasibility of building an Earth-skimming cosmic tau neutrinos detector, with the aim of eventually identifying the ideal dimensions of a natural site mountain-valley for the detection of very high energy neutrinos tau range from 1 0 16 eV to 1 0 20 eV , as well as possibly locate one such site in Algeria. First, a Monte Carlo simulation of the neutrino-[mountain] matter interaction as well as the resulting decay of the tau lepton is conducted to determine the optimal dimensions of the mountain as well as the location of the tau decay in the valley. Second, a CORSIKA (COsmic Ray Simulation for KAscade) simulation with the CONEX option is conducted to track the evolution of the almost horizontal air shower initiated by the tau lepton. Many particles are produced, which are part of the shower components: electrons, muons, gammas, pions, etc. The study of the spatial distribution of these particles enables the discovery of the optimal width of the valley, and consequently, the distance at which to lay the detection network.

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Murali, Nandigam, Karumanchi Babu, Paulos Taddesse, Angajala Ramakrishna, Deependra Parajuli, Pippala Pramila Rani, Badireddi Suryanarayana, Bonige Babu, Kurimella Samatha i Valaparla Veeraiah. "Theoretical investigation of structural, electronic, dielectric and optical characteristics of cubic perovskite BaCeO3". Processing and Application of Ceramics 15, nr 4 (2021): 351–56. http://dx.doi.org/10.2298/pac2104351m.

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Structural, electronic and optical parameters of a cubic perovskite BaCeO3 were calculated using FP-LAPW with WIEN2K code. The calculated band structure confirmed the semiconducting behaviour of BaCeO3 with an indirect band gap of 2.33 eV. The charge density distribution plot in the present study clearly indicates that a strong ionic bonding between Ba and O exists with a mixture of ionic and covalent bonding between Ce and O in the cubic phase BaCeO3. Further, the real and imaginary sections of the relative permittivity, index of refraction, coefficients of absorption and reflection, energy loss function, coefficient of extinction, and optical conductivity of BaCeO3 were calculated using FP-LAPW in the photon energy range between 0 and 30 eV, and interesting results are reported. The maximum absorption of photons occurred at 17.33 eV, which is more favourable for optoelectronic devices application.

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GERANIOS, A., E. FOKITIS, S. MALTEZOS, K. PATRINOS i A. DIMOPOULOS. "SIMULATIONS OF EXTENSIVE AIR SHOWERS TRIGGERED BY PROTON, IRON AND GAMMA PRIMARIES". International Journal of Modern Physics A 20, nr 29 (20.11.2005): 6814–16. http://dx.doi.org/10.1142/s0217751x0503017x.

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Using the AIRES code, we have generated a large number of Extensive Air Showers corresponding to Ultra high energy cosmic ray gammas, protons and iron nuclei with energy range 1015 – 1022 eV. These simulations clearly show the different atmospheric depths of the Extensive Air Shower maxima in this energy range.

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Abdulsttar, Marwah M., A. A. Al-Rubaiee i Abdul Halim K. Ali. "Parameterization of Cherenkov Light Lateral Distribution Function as a Function of the Zenith Angle around the Knee Region". International Letters of Chemistry, Physics and Astronomy 66 (maj 2016): 71–78. http://dx.doi.org/10.18052/www.scipress.com/ilcpa.66.71.

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Cherenkov light lateral distribution function (CLLDF) simulation was fullfiled using CORSIKA code for configurations of Tunka EAS array for different zenith angles. The parameterization of the CLLDF was carried out as a function of the destance from tehe shower core in extensive air showers (EAS) and zenith angle on the basis of the CORSIKA simulation for primary proton around the knee region with the energy 3.1015 eV at different zenith angles. The parametrized CLLDF is verified in comparison with the simulation that performed using CORSIKA code for two zenith angles.

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Abdulsttar, Marwah M., A. A. Al-Rubaiee i Abdul Halim K. Ali. "Parameterization of Cherenkov Light Lateral Distribution Function as a Function of the Zenith Angle around the Knee Region". International Letters of Chemistry, Physics and Astronomy 66 (30.05.2016): 71–78. http://dx.doi.org/10.56431/p-923k73.

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Cherenkov light lateral distribution function (CLLDF) simulation was fullfiled using CORSIKA code for configurations of Tunka EAS array for different zenith angles. The parameterization of the CLLDF was carried out as a function of the destance from tehe shower core in extensive air showers (EAS) and zenith angle on the basis of the CORSIKA simulation for primary proton around the knee region with the energy 3.1015 eV at different zenith angles. The parametrized CLLDF is verified in comparison with the simulation that performed using CORSIKA code for two zenith angles.

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Sajad, Keshavarz, Emamzadeh Elnaz, Sardari Dariush, Darki Sepideh Yazdani i Kabirian Marzieh. "Boron neutron capture therapy for the treatment of lung cancer and assessment of dose received by organs at risk". Archives of Pathology and Clinical Research 6, nr 1 (16.09.2022): 027–31. http://dx.doi.org/10.29328/journal.apcr.1001032.

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Recent studies on boron neutron capture therapy (BNCT) have focused on investigating the appropriate neutron sources based on accelerators for neutron production, such as 7Li(p,n)7 Be. The therapeutic abilities of BNCT have been studied for the possible treatment of lung cancer using thermal and epithermal neutron beams. For neutron transport, the Monte Carlo N-particle transport code was used, and doses in the organs of different Oak Ridge National Laboratory phantoms were evaluated. The right lung was meshed with voxels to obtain depth-dose distributions using 1 eV, 10 eV, 100 eV, 1 keV, 5 keV, 8 keV and 10 keV energy sources. These results suggest that BNCT with an epithermal neutron beam can be used to treat lung cancer. By evaluating the biological dose rate and dose-depth distribution curves in healthy tissues and tumors by simulating a lung phantom, the quantities in the phantom were also evaluated. Our calculations show that with increasing boron concentration applied to the tumor, the dose is increased and the 100 eV energy source has the greatest effect on the tumor dose.

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Hadad, Yossi, Baruch Keren i Dima Alberg. "An Expert System for Ranking and Matching Electric Vehicles to Customer Specifications and Requirements". Energies 16, nr 11 (23.05.2023): 4283. http://dx.doi.org/10.3390/en16114283.

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Electric vehicles (EVs) have become popular in the last decade because of their advantages compared to conventional vehicles. The market offers dozens of EV models in a large range of prices, performances, and specifications. This paper presents an expert system we developed to support sellers and customers in choosing an EV that matches the customers’ specifications. The system enables ranking-specific EVs according to the customers’ specifications and counting the number of mismatches. The paper analyzes a database of 53 different EVs, each with 22 different characteristics, enabling customers to choose the EV that best suits their most important specifications. Based on the customer’s requirements and the principle of fuzzy sets, the system assigns a matching value to each criterion. These matching values are the input matrix for the TOPSIS procedure that ranks all the EVs according to their matching scores for a specific customer. The applicability of the proposed method is demonstrated for one customer with specific preferred EV requirements. A Python code of this method is also available herein.

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Huang, Zhi Yu, Zhi Liang Xian, Jing Jun Li i Yun Gong You. "Research and Realization of Permanent Magnet Synchronous Motor Control Based on Model for Electric Vehicle". Applied Mechanics and Materials 380-384 (sierpień 2013): 545–49. http://dx.doi.org/10.4028/www.scientific.net/amm.380-384.545.

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One method which is based on model to settle the long development cycle of driver motor control software is adopted for Electric Vehicle (EV). It is to achieve Field Oriented Control algorithm (FOC) designing, model building, and microcontroller driver integration, task scheduling, code generation; Model simulation experiments are completed aiming at three kinds of running conditions such as a constant speed, accelerating, on load; finally, these running conditions are realized in EV and dynamometer platform. Simulation and experimental results show FOC has a well performance on speed regulating by comparing technical parameters with Chang An Ben Ben Mini, adopting the method also shorten the development cycle of motor control software.

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Fida, M., S. A. Aldaghfag, M. Yaseen i M. Ishfaq. "Systematic investigation of magneto-electronic, structural, thermoelectric and optical properties of Nd2MgX4 (X = S, Se) compounds". Chalcogenide Letters 20, nr 8 (sierpień 2023): 559–62. http://dx.doi.org/10.15251/cl.2023.208.559.

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The structural, magnetic, optoelectronic, and thermoelectric (TE) characteristics of Nd2MgX4 (X = S, Se) are determined by utilizing the density functional theory (DFT) based full potential linearized augmented plane wave (FP-LAPW) method as employed in WEIN2k code. The exchange and correlation energies along with Coulomb interactions are brought into consideration by employing local density of approximation with Hubbard model (LDA+U). Tolerance (τ) factor and formation enthalpy were utilized to confirm the stability of both spinels. τ values are 0.70 and 0.68, and formation enthalpy values are (ΔHf) are -3.34 eV and -2.19 eV for Nd2MgX4 (X = S, Se), respectively. For Nd2MgX4 (X = S, Se) metallic behavior is found in spin up case while considerable bandgaps are found in spin down with half metallic bandgap (Eg) values of 1.82 and 1.26 eV (in spin down), correspondingly. The calculated magnetic moment for Nd2MgX4 (X = S, Se) are 12.0008 μB and 12.0003 μB, respectively. Furthermore, optical features including refractive index n(ω), dielectric constant 𝜀𝜀(𝜔𝜔), reflectivity R(ω), optical conductivity σ(ω), absorption coefficient α(ω) and extinction coefficient k(ω) are computed. The maximum calculated real part of dielectric constant 𝜀𝜀1(𝜔𝜔) values for Nd2MgX4 (X = S, Se) are 9.2 and 10.8, respectively. For Nd2MgX4 (X = S, Se), σ(ω) has maximum value of 7642.9 at 6.6 and 7592.5 (Ω cm)-1 at 5.99 eV, respectively. The various temperature dependent thermoelectric (TE) parameters along with figure of merit (ZT) are determined to get full insight into the TE behavior for both compounds by using BoltzTraP code. The computed ZT value for Nd2MgSe4 is 0.81 at 800 K while Nd2MgS4 has ZT value of 0.80 at 800 K. Results showed that both spinels have potential in spintronics and in cooling industries.

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25

Ahmad, Shahrul Izwan, Fadhlul Wafi Badrudin, Abqari Luthfi Albert Abdullah, Muhd Zu Azhan Yahya, Mohamad Fariz Mohamad Taib i Oskar Hasdinor Hassan. "Evaluation of Olivine LiFePO<sub>4</sub> Polyanionic Cathode Material Using Density Functional Theory". Key Engineering Materials 908 (28.01.2022): 293–98. http://dx.doi.org/10.4028/p-csw2yc.

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The first principles study on the LiFePO4 and FePO4 crystal has been evaluated using the density functional theory encrypted in the Cambridge Serial Total Energy Package (CASTEP) computer code. The structural properties, electronic properties, and intercalation voltage of the cathode material are presented. Without the Hubbard U parameter, the conventional functional of GGA-PBE and GGA-PBEsol unable to produce the experimental open-circuit voltage (OCV) and band gap (BG) of cathode material correctly. Generally, the value of the lattice parameter, OCV, and BG will increase as the U value is increased. For OCV, the suitable U value for the GGA-PBE and GGA-PBEsol is 3 eV, whereas, for BG, the appropriate U value for both functional is around 4.3 eV to 4.5 eV. Different Hubbard U value is needed for different functional. It is found that GGA-PBEsol + U is the best parameter to calculate the electrical properties of LiFePO4 material.

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Abdelaziz, Wessameldin S. "Collision strengths and effective collision strengths for Ne-like Ge". Canadian Journal of Physics 95, nr 11 (listopad 2017): 1161–79. http://dx.doi.org/10.1139/cjp-2016-0771.

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We have carried out a calculation of 241 levels for Ne-like Ge (Z = 36) to calculate electron impact collision strengths and effective collision strengths belonging to 1s22s22p5nl, 1s22s12p6nl (n = 3, 4, 5, 6; l = s, p, d, f, g, and h) configurations, which have been calculated by the fully relativistic flexible atomic code (FAC). Our calculations, based on the distorted-wave method with large configuration interactions, are included. Collision strengths have been generated over an electron energy range of (10–20 000 eV) and they have been listed at seven representative energies of 65.33, 1714.98, 2944.1, 4868.3, 7564.6, 11 040, and 15 221 eV in this work, and effective collision strengths data have been calculated from these at electron plasma temperatures 650, 850, 1050, 1250, 1450, 1650, and 1850 eV. Our results are compared with those available in the literature. It is found that the resonance effects are important in calculating the effective collision strengths.

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Zainuddin, Lili Widarti, Mohd Hazrie Samat, Fadhlul Wafi Badrudin, Oskar Hasdinor Hassan i Mohamad Fariz Mohamad Taib. "Effect of Mn Incorporated into LiNbO<sub>3</sub> Crystal Structure on the Electronic and Optical Properties Using First-Principles Study". Defect and Diffusion Forum 425 (31.05.2023): 15–20. http://dx.doi.org/10.4028/p-h9p342.

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The structural, electronic and optical properties of lithium niobate (LiNbO3) and manganese (Mn)-doped LiNbO3 are investigated using a first-principles study. The first-principles calculation in this work is implemented using CASTEP computer code with GGA-PBE correlation. The band structure and density of states are calculated to analyze the effect of Mn doping on the electronic properties of LiNbO3. Hubbard U correction is applied to Nb 4d state with U= 11 eV and the corrected band gap obtained is 3.771 eV. LiNbO3 doped with Mn shows a reduction in the band gap energy which is 1.9889 eV. The dielectric constant and refractive index of LiNbO3 and Mn-doped LiNbO3 are also calculated. The optical absorption results suggest there is a shift in the absorption edge towards the visible region in comparison with the LiNbO3. The improvement in band gap and optical absorption in Mn-doped LiNbO3 making it a promising material for photovoltaic and photocatalysis applications.

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Lakel, Ghazala, i Mohamed Cherif Talai. "Ultra high energy cosmic rays simulated with CONEX code". EPJ Web of Conferences 210 (2019): 02014. http://dx.doi.org/10.1051/epjconf/201921002014.

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Today, many experiments around the world (Auger Observatory, Telescope Array, and soon Jem-Euso experiment...) are tracking ultra-high energy cosmic rays. They try to collect some exceptional data that would lift the veil on this type of cosmic rays , mainly to answer why does their energies exceed the GZK cutoff without pointing to astrophysical sources close to our galaxy. Furthermore, we do not really know neither the identity nor the acceleration processes that can provide them with such colossal energy. We have performed, using the CONEX program version 2r6.40 coupled to different hadronic interaction models (QGSJET01, EPOS LHC , SIBYLL 2.1 and QGSJETII-04) simulations focused on the slant depth Xmax of the maximum of the shower longitudinal profile and the charged particle number Nmax. Theses parameters and their fluctuations are very sensitive to the primary particle mass (identity) and energy. The obtained results are compared for proton and iron primaries at the energy range 1018-1021 eV.

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29

Mubarak, A. A. "First principles calculations of the electronic, optical and thermoelectric performance of RbZn1−x NixF3 (x = 0, 0.25, 0.5, 0.75 and 1) alloys". International Journal of Modern Physics B 33, nr 14 (10.06.2019): 1950141. http://dx.doi.org/10.1142/s0217979219501418.

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First principles investigations of the electronic, optical and thermoelectric performance of RbZn[Formula: see text]Ni[Formula: see text]F3 (x = 0, 0.25, 0.5, 0.75 and 1) alloys are calculated using spin polarized full-potential linear augmented plane wave method, as implemented in Wien2k code. These alloys are found to be stable, ductile and can be formed with ferromagnetic character. RbZn[Formula: see text]Ni[Formula: see text]F3 are found to be insulator alloys with bandgap energy of range 7.02–5.14 eV using the modified Becke–Johnson functional. This gap is decreasing with increasing the Ni concentration in the unit cell. The optical parameters are calculated in the energy range upto 35 eV. The calculated static refractive index values are found directly proportional with the higher concentration of Ni atoms in the alloys. The transport coefficients are calculated using BoltzTrap code. The hole assumes the main charge carriers of the present alloys with p-type-doping for RbZnF3 alloy and n-type-doping for RbZn[Formula: see text]Ni[Formula: see text]F3. The calculated optical and transport coefficient values show promising optoelectronic and thermoelectric applications of the studied alloys.

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30

FARLEY, D. R., K. SHIGEMORI i H. AZECHI. "Laser-produced blast wave and numerical simulation using the FLASH code". Laser and Particle Beams 23, nr 4 (październik 2005): 513–19. http://dx.doi.org/10.1017/s026303460505069x.

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Two-dimensional (2D) FLASH simulations were run with Spitzer-Härm conductivity on and off in an attempt to simulate a laser-produced blast wave. Dissociation, ionization, recombination, and radiative cooling were not included. An initial Gaussian temperature profile with T0 = 120 eV and spot radius r0 = 25 μm was used assuming 1 μm thickness of the CH disk is ablated into the background nitrogen gas. Evolution of the blast wave differs slightly between the cases of Spitzer-Härm on and off, and neither case matches well with experiment. Due to the high temperatures involved, a thermal wave should be expected such that the Spitzer-Härm conductivity on case is more likely. A simulation run with an initial temperature of ∼ 4 keV might match better with experiment.

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31

Bashir, Muhammad Hassan, Muhammad Sohail, Syed Mujtaba Ul Hassan i Tayyaba Nawaz. "DFT Calculations Using Quantum ESPRESSO for Optical and Electronic Properties of Si Crystal". Key Engineering Materials 928 (16.08.2022): 199–206. http://dx.doi.org/10.4028/p-fm671p.

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The DFT calculations were performed to study the structural, electronic and optical properties of Si. The open source computer code, Quantum ESPRESSO used is for first-principles electronic structure modeling based on density functional theory. The optimized crystal lattice constant, band gap, density of states (DOS) and band structure were calculated. The calculated value of lattice constant was in good agreement with reported value. The band gap was calculated using three different pseudo potentials. The HSE hybrid functional provided best agreement of band gap calculations with literature values. The pseudo-dielectric functions was also calculated to estimate the optical properties including refractive indices, extinction coefficients, reflectivities and absorption coefficients in the spectral energy ranges from 0 eV to 10 eV.

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32

Moulaoui, Lhouceine, Omar Bajjou, Abdelhafid Najim i Khalid Rahmani. "The study of electronic and optical properties of perovskites CH₃NH₃PbCl₃ and CH₃NH₃PbBr₃ using first-principle". E3S Web of Conferences 336 (2022): 00015. http://dx.doi.org/10.1051/e3sconf/202233600015.

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At present, Organic-inorganic hybrid methylammonium lead halide perovskites MAPbX3 (MA= CH3NH3; X = Cl, Br) have recently attract attention scientific researchers, as a promising candidate for photovoltaic and optoelectronic devices. We have studied the electronic structures and optical properties of perovskites CH3NH3PbBr3 and CH3NH3PbCl3, using density functional theory (DFT). These physical properties are calculated by CASTEP code, such as the band structures, total density of states (TDOS), absorption coefficient, refractive index and optical conductivity. The analysis of band gap shows that these two perovskites are semiconducting materials. Calculated absorption coefficient of CH3NH3PbBr3 and CH3NH3PbCl3 shows an absorption peak around 3.87 eV and 2.04 eV, respectively. The above results provide good agreement with experimental work for optoelectronic properties of CH3NH3PbBr3 and CH3NH3PbCl3 materials.

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33

Husain, Mudasser, Abd Ullah, Ali Algahtani, Vineet Tirth, Tawfiq Al-Mughanam, Abdulaziz H. Alghtani, Nourreddine Sfina i in. "Insight into the Structural, Mechanical and Optoelectronic Properties of Ternary Cubic Barium-Based BaMCl3 (M = Ag, Cu) Chloroperovskites Compounds". Crystals 13, nr 1 (13.01.2023): 140. http://dx.doi.org/10.3390/cryst13010140.

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Prediction of new materials is crucial for the advancement of technology. Here, in this research work, the first-principle computation has been conducted utilizing the WIEN2K package to probe the structural, electronic, mechanical, and optical properties of barium-based chloroperovskites BaMCl3 (M = Ag, Cu) compounds. The optimized lattice constants are calculated for both compounds which are 9.90 Bohr for BaAgCl3 and 9.38 Bohr for BaCuCl3. To obtain better and more precise results for the electronic band’s structure, TDOS and PDOS (total and partial density of states), and the TB-mBJ potential approximation are employed. The indirect band gap (R–Γ) is found for both compounds having values of 1.173 eV and 2.30 eV for BaCuCl3 and BaAgCl3, respectively, which depicts its semiconducting nature. The calculation of elastic properties is conducted with IRelast code. The Cauchy pressure, Bulk modulus, Young’s modulus, Shear modulus, anisotropic ratio, Kleinman parameters, and Poisson’s ratio are calculated from the obtained elastic constants. The computation of elastic parameters indicates that the interested chloroperovskites are anisotropic, mechanically stable, hard to scratch, and ductile. From 0 eV to 40 eV incident photon energy ranges, the various optical parameter such as refractive index, absorption coefficient, dielectric function, reflectivity, extinction coefficient, and optical conductivity are analyzed. These compounds absorb maximum light within 5 to 25 eV incident photon energy. Hence, these materials are good light absorbers, therefore, they can be used in optoelectronic devices for high-frequency applications.

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34

Glushkov, A. V., K. G. Lebedev i A. V. Saburov. "Muons in EASs with E0 = 1019 eV According to Data of the Yakutsk Array". JETP Letters 117, nr 4 (luty 2023): 257–61. http://dx.doi.org/10.1134/s002136402360009x.

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Lateral distribution functions of particles in extensive air showers with the energy $${{E}_{0}} \approx {{10}^{{19}}}{\kern 1pt} $$ eV recorded by ground-based and underground scintillation detectors with a threshold of $${{E}_{\mu }}$$$$ \approx {\kern 1pt} 1.0 \times {\text{sec}}{\kern 1pt} \theta $$ GeV at the Yakutsk array during the continuous observations from 1986 to 2016 have been analyzed using events with zenith angles θ ≤ 60°. Experimental functions have been compared to the predictions obtained with the QGSJet-01-d hadron interaction model by applying the CORSIKA code. The entire dataset indicates that cosmic rays consist predominantly of protons.

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35

Rastegarzadeh, Gohar, i Mohammad Nemati. "Dependence of the muon pseudorapidity on the cosmic ray mass composition around the knee". International Journal of Modern Physics D 24, nr 01 (28.12.2014): 1550010. http://dx.doi.org/10.1142/s0218271815500108.

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In order to identify the mass composition of cosmic rays (CRs), we have investigated the mean muon pseudorapidity (〈η〉) values of muonic component in extensive air showers (EASs). For this purpose we have simulated EASs by CORSIKA 7.4 code for Hydrogen, Oxygen and Iron nucleus. The energy range was selected between 1014 eV and 1016 eV with zenith angle from 0°–18°. We have compared our calculations with KASCADE muon tracking detector (MTD) measurements to obtain results on the primary mass relationship with mean muon pseudorapidity values of EASs muonic component. It is shown that after the knee energies, experimental data tend to the heavy primaries and mass composition becomes heavier. Finally, linear equations between the mass of primary and mean η values for different energies are obtained.

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36

Yang, Yang, Dipti, Amy Gall, Galen O’Neil, Paul Szypryt, Adam Hosier, Adam Foster i in. "Determination of Electron Beam Energy in Measuring the Electron-Impact Ionization Cross Section of He-like Fe24+". Atoms 11, nr 3 (1.03.2023): 44. http://dx.doi.org/10.3390/atoms11030044.

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In an effort to measure electron-impact ionization (EII) cross-sections of He-like Fe24+ at the electron beam ion trap (EBIT) facility of the National Institute of Standards and Technology (NIST), we have experimentally determined the corrections to the nominal beam energy determined by the voltages applied to the EBIT. High-resolution X-ray spectra were recorded at nominal electron beam energies between 6660 eV and 6750 eV using X-ray microcalorimetry based upon an array of 192 transition-edge sensors (TES). A large-scale collisional-radiative simulation of the non-Maxwellian EBIT plasma using relevant atomic data calculated with Flexible Atomic Code allowed us to determine the space-charge correction due to the electron beam including the neutralization factor by the ion cloud of the EBIT.

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37

Xu, Shuqi, i Gilles Noguere. "Generation of thermal scattering files with the CINEL code". EPJ Nuclear Sciences & Technologies 8 (2022): 8. http://dx.doi.org/10.1051/epjn/2022004.

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The CINEL code dedicated to generate the thermal neutron scattering files in ENDF-6 format for solid crystalline, free gas materials and liquid water is presented. Compared to the LEAPR module of the NJOY code, CINEL is able to calculate the coherent and incoherent elastic scattering cross sections for any solid crystalline materials. Specific material properties such as anharmonicity and texture can be taken into account in CINEL. The calculation of the thermal scattering laws can be accelerated by using graphics processing unit (GPU), which enables to remove the short collision time approximation for large values of momentum transfer. CINEL is able to generate automatically the grids of dimensionless momentum and energy transfers. The Sampling the Velocity of the Target nucleus (SVT) algorithm capable of determining the scattered neutron distributions is implemented in CINEL. The obtained distributions for free target nuclei such as hydrogen and oxygen are in good agreement with analytical results and Monte-Carlo simulations when incident neutron energies are above a few eV. The introduction of the effective temperature and the rejection step to the SVT algorithm shows improvements to the neutron up-scattering treatment of hydrogen bound in liquid water.

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38

GERANIOS, A., E. FOKITIS, S. MALTEZOS, D. KOUTSOKOSTA, I. ANTONIADOU, O. MALANDRAKI, A. MASTICHIADIS, E. ANTONOPOULOU i S. DIMITRAKOUDIS. "ENERGY ESTIMATION OF ULTRA HIGH ENERGY COSMIC PARTICLES BY LATERAL DISTRIBUTION FUNCTIONS OF EXTENSIVE AIR SHOWERS". International Journal of Modern Physics A 23, nr 29 (20.11.2008): 4687–94. http://dx.doi.org/10.1142/s0217751x08041724.

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Energy is among the characteristics of Ultra High Energy Cosmic Rays (E > 5 ×1019 eV ) which could be estimated experimentally based on simulations. This paper attempts to estimate the energy of an UHECR proton by applying a Monte Carlo simulation code. A number of extensive air showers, vertical and inclined, are simulated to derive the lateral distribution functions of the shower particles. The scenario of simulations is adapted to the P. Auger Observatory site.

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39

Awaar, Vinay Kumar, Anjali Nagilla, Sravani Bannuru, Suchitha Veeramaneni, Prasanthi Veerla i A. Hussien Abbas. "Position sensorless field-oriented control of BLDC motor for EV applications". E3S Web of Conferences 391 (2023): 01176. http://dx.doi.org/10.1051/e3sconf/202339101176.

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A brushless DC motor (known as BLDC) is a permanent magnet synchronous electric motor which is driven by direct current (DC) electricity, and it accomplishes an electronically controlled commutation system instead of a mechanical commutation system. Major of the BLDC applications are based on speed control like motors used in electric vehicles, washing machines, air conditioners, etc. For the speed regulation of BLDC, TMS320F2837xD and TMS320F28069M microcontrollers are used, which belong to the C2000 family. These microcontrollers are used to increase efficiency by reducing the system components and enabling a cost-effective design of intelligent controllers for three-phase motors. With these devices, digital vector control algorithms like field-oriented control (FOC) may be implemented with much more precision. By computing a dynamic model of the motor, the FOC algorithm maintains efficiency across a wide speed range and considers torque variations with transient phases. The ideas include strategies to get rid of the phase current sensors and switch to sensorless speed control with an observer. The proposed model simulations can be achieved using MATLAB simulation tools, Graphical User Interface (GUI) application and Code Composer Studio (CCS).

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40

Mishev, Alexander. "Analysis of Lateral Distribution of Atmospheric Cherenkov Light at High Mountain Altitude Towards Event Reconstruction". ISRN High Energy Physics 2012 (13.12.2012): 1–12. http://dx.doi.org/10.5402/2012/906358.

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Air shower simulations with CORSIKA6.990 code using FLUKA 2011 and QGSJET II hadron generators are performed. The simulations are carried out at high mountain observation level, namely, Chacaltaya cosmic ray station. The lateral distribution of atmospheric Cherenkov light produced by various primary particles, namely, proton, helium, oxygen, and iron nuclei, is obtained over wide energy range, between 1011 eV and 1017 eV. The lateral distribution is obtained, integrating over time and angle Cherenkov photons till 800 m from the shower axis. The shapes of the obtained distributions are compared and parameterized. Three different approximations of lateral distribution of Cherenkov light are compared. On the basis of inverse problem solution an event analysis, towards mass composition and energy reconstruction of the primary particle, is carried out. The applications and scientific potential for HECRE experiment proposal are discussed.

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41

Anissa, Besbes, Djelti Radouan i Bestani Benaouda. "Optical and thermoelectric response of RhTiSb half-Heusler". International Journal of Modern Physics B 33, nr 22 (10.09.2019): 1950247. http://dx.doi.org/10.1142/s0217979219502473.

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Structural, electronic, optical and thermoelectric response of the cubic RhTiSb compound is reported using TB-mBJ potential. The calculated results for the band structure and DOS confirm that the RhTiSb is a nonmagnetic (NM) semiconductor with an indirect bandgap of 0.71 eV. The main optical parameters such as dielectric function, absorption coefficient, refractive index and optical reflectivity were estimated for emission upto 14 eV. The RhTiSb half-Heusler exhibits a maximum absorption in the visible and ultraviolet region. By using the Boltzmann transport equations as incorporated in BoltzTraP code, the thermoelectric characteristics were calculated. The main properties which describe the aptitude of material in thermoelectric environment such as Seebeck coefficient and figure of merit were calculated. The high values of figure-of-merit (ZT [Formula: see text] 0.7) were observed in large range of temperature indicating that RhTiSb have a good thermoelectric performance.

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42

Behera, Debidatta, Mumtaz Manzoor, Ramesh Sharma, Mostafa M. Salah, Ivan Stich i Sanat Kumar Mukherjee. "A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications". Crystals 13, nr 3 (27.02.2023): 408. http://dx.doi.org/10.3390/cryst13030408.

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In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric properties of cubic phase SnTiO3 employing first-principles calculation are examined. The calculations of all parameters via various potentials such as LDA, PBE-GGA, WC-GGA, PBEsol-GGA, mBJ-GGA, nmBJ-GGA, and HSE are performed. The computed band structure yields an indirect bandgap of 1.88 eV with the HSE approach. The optical parameters have been evaluated through absorption, dispersion, and loss function. For cubic phase SnTiO3, the maximum absorption coefficient α(ω) is 173 × 104 (cm)−1 at high energy region 9 eV. The thermoelectric properties of the SnTiO3 have been explored by the Seebeck coefficient, thermal conductivity, and power factor employing the BoltzTrap code with temperature and chemical potential. Furthermore, the thermodynamic quantities under high pressure (0–120 GPa) and temperature (0–1200 K) are also calculated.

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43

Serot, Olivier, Olivier Litaize i Abdelhazize Chebboubi. "Calculation of the fission observables in the resolved resonance energy region of the 235U(n,f) reaction". EPJ Web of Conferences 239 (2020): 05002. http://dx.doi.org/10.1051/epjconf/202023905002.

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Measurement of the fission fragments in coincidence with the emitted prompt neutrons was undertaken recently, at JRC-Geel institute, for the 235U(n,f) reaction in the resolved resonance energy region, up to 160 eV incident neutron energy. From this experimental work, fluctuations of several fission observables (mass yields, average total kinetic energy T̅K̅E̅, average prompt neutron multiplicity v̅P) were clearly observed. In the present work, these experimental pre-neutron fission fragment mass and kinetic energy distributions were used as input data for the FIFRELIN Monte Carlo code. By adopting the Hauser-Feshbach statistical model, the code simulates the de-excitation of the fission fragments. Four free parameters are available in the code: two of them (called RTmin and RTmax) govern at the scission point the sharing of the total available excitation energy between the two nascent fission fragments, while the two others (called σL and σH) assign the initial fission fragment spins. In this way, fission observables (prompt particles energy spectra and multiplicities, delayed neutrons multiplicity,. . . ) and correlations between them can be predicted and investigated. Here, these four free parameters were tuned in order to reproduce the average prompt neutron multiplicity at the resonance En=19.23 eV, resonance for which the experimental statistical uncertainty on v̅P is the lowest one. Then, the calculations were perfomed for all resonances by keeping the same set of free parameters. We show that the calculated fluctuations of v̅P in the resonances can rather be well reproduced by considering only the fluctuations of the pre-neutron mass yields and kinetic energy. In addition, from our calculation procedure, other fission observables fluctuations can also be predicted.

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44

Mahmood, Asif, Shahid M. Ramay, Hafiz Muhammad Rafique, Yousef Al-Zaghayer i Salah Ud-Din Khan. "First-principles study of electronic, optical and thermoelectric properties in cubic perovskite materials AgMO3 (M = V, Nb, Ta)". Modern Physics Letters B 28, nr 10 (20.04.2014): 1450077. http://dx.doi.org/10.1142/s0217984914500778.

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In this paper, first-principles calculations of structural, electronic, optical and thermoelectric properties of AgMO 3 ( M = V , Nb and Ta ) have been carried out using full potential linearized augmented plane wave plus local orbitals method ( FP - LAPW + lo ) and BoltzTraP code within the framework of density functional theory (DFT). The calculated structural parameters are found to agree well with the experimental data, while the electronic band structure indicates that AgNbO 3 and AgTaO 3 are semiconductors with indirect bandgaps of 1.60 eV and 1.64 eV, respectively, between the occupied O 2p and unoccupied d states of Nb and Ta . On the other hand, AgVO 3 is found metallic due to the overlapping behavior of states across the Fermi level. Furthermore, optical properties, such as dielectric function, absorption coefficient, optical reflectivity, refractive index and extinction coefficient of AgNbO 3 and AgTaO 3, are calculated for incident photon energy up to 50 eV. Finally, we calculate thermo power for AgNbO 3 and AgTaO 3 at fixed doping 1019 cm-3. Electron doped thermo power of AgNbO 3 shows significant increase over AgTaO 3 with temperature.

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45

Costa, Giuseppe, i Lorenzo Torrisi. "Diagnostics of Particles emitted from a Laser generated Plasma: Experimental Data and Simulations". EPJ Web of Conferences 167 (2018): 04005. http://dx.doi.org/10.1051/epjconf/201816704005.

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The charge particle emission form laser-generated plasma was studied experimentally and theoretically using the COMSOL simulation code. The particle acceleration was investigated using two lasers at two different regimes. A Nd:YAG laser, with 3 ns pulse duration and 1010 W/cm2 intensity, when focused on solid target produces a non-equilibrium plasma with average temperature of about 30-50 eV. An Iodine laser with 300 ps pulse duration and 1016 W/cm2 intensity produces plasmas with average temperatures of the order of tens keV. In both cases charge separation occurs and ions and electrons are accelerated at energies of the order of 200 eV and 1 MeV per charge state in the two cases, respectively. The simulation program permits to plot the charge particle trajectories from plasma source in vacuum indicating how they can be deflected by magnetic and electrical fields. The simulation code can be employed to realize suitable permanent magnets and solenoids to deflect ions toward a secondary target or detectors, to focalize ions and electrons, to realize electron traps able to provide significant ion acceleration and to realize efficient spectrometers. In particular it was applied to the study two Thomson parabola spectrometers able to detect ions at low and at high laser intensities. The comparisons between measurements and simulation is presented and discussed.

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46

Behera, Debidatta, i Sanat Kumar Mukherjee. "Optoelectronics and Transport Phenomena in Rb2InBiX6 (X = Cl, Br) Compounds for Renewable Energy Applications: A DFT Insight". Chemistry 4, nr 3 (15.09.2022): 1044–59. http://dx.doi.org/10.3390/chemistry4030071.

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In this study, we used the FP-LAPW technique based on density functional theory applied in WIEN2k code to examine the structural, electronic, elastic, and thermoelectric properties of cubic double perovskite Rb2InBiX6 (X = Cl, Br) compounds. The structural stability was confirmed from the tolerance factor, formation energy, and phonon dispersion. The exchange-correlation potentials LDA, GGA, mBJ, and HSE were used to estimate the electronic properties. According to the band structure computed band gap using mBJ, the HSE are 1.61 eV, 1.81 eV for Rb2InBiCl6 and 1.22 eV, 1.32 eV for Rb2InBiBr6 compounds, respectively. The mechanical stability of the materials under examination were reflected by the calculated elastic constants. The estimated bulk modulus-to-shear modulus ratios for Rb2InBiX6 (X = Cl, Br) are 2.13 and 3.65, respectively. This indicates that the examined compounds were ductile in nature. The optical properties in terms of real and imaginary dielectric functions, refractive index, and absorption coefficient were computed, indicating that they might be employed in optoelectronic and photovoltaic applications. In the temperature range 200–800 K, the electrical conductivity, Seebeck coefficient, thermal conductivity, and power factor (PF) were analysed. Relatively high PFs of about 2.7 × 1010 W/K2 ms and 3.1 × 1010 W/K2 ms were obtained for Rb2InBiX6 (X = Cl, Br) suggesting that these compounds are viable for usage in thermoelectric devices. Both the compounds showed strong absorption patterns and excellent PF signifying that these are suitable materials for photovoltaic and thermoelectric applications.

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47

Abdullah, T. G., S. A. Sami i M. S. Omar. "Temperature dependence of the energy band gap of CuSi2P3 semiconductor using PSOPW method". Materials Science-Poland 36, nr 4 (1.12.2018): 553–62. http://dx.doi.org/10.2478/msp-2018-0085.

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AbstractTheoretical formalism based on the orthogonalized plane wave method supplemented by a potential scaling scheme was used to predict the temperature dependence of energy gap of CuSi2P3 semiconductor. A computer code in Pascal was used to perform the variation of fundamental energy gap with temperature in the range of 150 K to 800 K. The dependence of energy gap on temperature for lattice dilation contribution, lattice vibration contribution and total temperature effect were performed separately. The results revealed that, as temperature increases, the top of the valence band and the bottom of the conduction band increase, while the energy band gap decreases. Generally, at low temperatures, the energy gap varies slowly and exhibits a nonlinear dependence and approaches linearity as temperature increases. The calculated energy gap of CuSi2P3 at T = 300 K is 0.4155 eV. The temperature coefficients in the linear region due to lattice dilation contribution, lattice vibration contribution and total temperature effect were calculated as –1.101 × 10−5 eV/K, –1.637 × 10−4 eV/K and –1.7523 × 10−4 eV/K, respectively. Also, the ratio of temperature coefficient of the energy gap due to LV contribution to its value and LD contribution in the linear region is equal to 14.868. That ratio is compared to those of CuGe2P3 and III-V compounds, where those of the latter show a systematic change with Eg. Moreover, the Eg of all the compounds shows a quadratic dependence on the inverse of mean bond length.

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Grimmer, Hans, i Bernard Delley. "Density functional theory calculations of merohedric twinning in KLiSO4". Zeitschrift für Kristallographie - Crystalline Materials 234, nr 4 (24.04.2019): 211–17. http://dx.doi.org/10.1515/zkri-2018-2126.

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Abstract Density functional theory (DFT) calculations have been performed on five models of periodic, polysynthetic twin interfaces in the ambient-temperature phase of KLiSO4, which has space group P63. The models represent the three merohedric twin laws (m||z, 2⊥z and 1̅) with boundary plane (1 0 1̅ 0), also with boundary plane (0 0 0 1) in case of m, and with boundary plane (1 2̅ 1 0) in case of 1̅. The models satisfy stoichiometry at the boundary plane and maintain the fourfold coordination of the Li and S atoms and the twofold coordination of the oxygen atoms. Relaxed lattice parameters and atomic positions were determined by DFT, using the DMol3 code with functional PBEsol. The energy difference between polysynthetic twin and single crystal per primitive cell of the twin is 0.0009 eV for m(0 0 0 1), 0.09 eV for 1̅(1 0 1̅ 0), 0.58 eV for m(1 0 1̅ 0) and 0.55 eV for 2(1 0 1̅ 0). In KLiSO4 crystals grown from aqueous solutions the first twin was frequently observed, similarly also the second twin in Cr-doped crystals, whereas the third twin appeared only rarely and the fourth was not observed. Not only for KLiSO4 but also for quartz, the energy of twins and the frequency of their occurrence are closely connected for crystals grown from aqueous solutions, whereas for the formation of transformation twins the availability of twin nuclei plays a major role.

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Chiker, Fafa, Najet Baki, Yasser Abderrahim Khachai, Houari Khachai, Redouane Miloua, Rabah Khenata, Saad Bin-Omran, Abdelmadjid Bouhemadou, Mohammed Benali Kanoun i Souraya Goumi-Said. "Spin-Polarized Study of the Structural, Optoelectronic, and Thermoelectric Properties of the Melilite-Type Gd2Be2GeO7 Compound". Crystals 12, nr 10 (2.10.2022): 1397. http://dx.doi.org/10.3390/cryst12101397.

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The present work is a theoretical study of the structural and spin-polarized dependent optoelectronic thermoelectric properties of the melilite-typeGd2Be2GeO7 compound, using the full potential linearized augmented plane wave approach in the framework of density functional theory. The predicted structural parameters are in good accordance with the measured counterparts. It is found that the title compound is more stable in the ferromagnetic order than in the non-magnetic order. The calculated band structure using the modified Becke–Johnson potential reveals that the studied compound has a wide bandgap of 3.78 eV. The frequency-dependent linear optical spectra are studied in an energy range expanding from 0 to 30 eV. Finally, the semi classical Boltzmann theory as incorporated in the Boltztrap code is used to study the spin-polarized dependent transport properties. The obtained results show that Gd2Be2GeO7 is a potential candidate for conversion energy device applications.

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Sdvizhenskii, Petr A., Inga Yu Tolstikhina, Valery S. Lisitsa, Alexander B. Kukushkin i Sergei N. Tugarinov. "Data for Beryllium–Hydrogen Charge Exchange in One and Two Centres Models, Relevant for Tokamak Plasmas". Symmetry 13, nr 1 (23.12.2020): 16. http://dx.doi.org/10.3390/sym13010016.

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Data on the cross section and kinetic rate of charge exchange (CX) between the bare beryllium nucleus, the ion Be(+4) and the neutral hydrogen atom are of great interest for visible-range high-resolution spectroscopy in the ITER tokamak because beryllium is intended as the material for the first wall in the main chamber. Here an analysis of available data is presented, and the data needs are formulated. Besides the active probe signal produced by the CX of the diagnostic hydrogen neutral beam with impurity ions in plasma, a passive signal produced by the CX of impurity ions with cold edge plasma is also important, as it shows in observation data from the JET (Joint European Torus) tokamak with an ITER-like beryllium wall. Data in the range of a few eV/amu to ~100 eV/amu (amu stands for the atomic mass unit) needed for simulations of level populations for principal and orbital quantum numbers in the emitting beryllium ions Be(+3) can be obtained with the help of two-dimensional kinetic codes. The lack of literature data, especially for data resolved in orbital quantum numbers, has instigated us to make numerical calculations with the ARSENY code. A comparison of the results obtained for the one-centre Coulomb problem using an analytic approach and for the two-centre problem using numerical simulations is presented.

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