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Zeitschriftenartikel zum Thema „Pseudopotential model“

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Autor: Grafiati

Veröffentlicht am 19. Oktober 2024

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1

Liu, Fu-Min, An-Lin Wang, Ruo-Fan Qiu und Tao Jiang. „Improved lattice Boltzmann model for multi-component diffusion flow with large pressure difference“. International Journal of Modern Physics C 27, Nr. 11 (29.08.2016): 1650130. http://dx.doi.org/10.1142/s0129183116501308.

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The pseudopotential lattice Boltzmann model has been widely used to solve multi-phase and multi-component flow problems. However, original pseudopotential model cannot be used in simulating diffusion flow with large pressure difference because of its limitation. In this paper, we incorporate pseudopotential model with a new form of effective mass to solve this problem based on the relationship between pressure difference and effective mass. The improved model is verified through Laplace’s law and binary immiscible Poiseuille flow. By simulating pipeline binary diffusion flow and two-inlet binary cavity jet flow, we show that the improved model can achieve larger pressure difference than pseudopotential model with traditional effective mass forms.

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2

Evseevichev, N. I. „Pseudopotential model of glassy semiconductors“. Journal of Non-Crystalline Solids 90, Nr. 1-3 (Februar 1987): 57–60. http://dx.doi.org/10.1016/s0022-3093(87)80383-6.

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3

M. Vora, Aditya. „STUDY OF SUPERCONDUCTING EFFECTS IN TRANSITION METALS BASED BINARY ALLOYS USING PSEUDOPOTENTIAL THEORY“. Latvian Journal of Physics and Technical Sciences 48, Nr. 1 (01.01.2011): 42–54. http://dx.doi.org/10.2478/v10047-011-0004-y.

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STUDY OF SUPERCONDUCTING EFFECTS IN TRANSITION METALS BASED BINARY ALLOYS USING PSEUDOPOTENTIAL THEORYSuperconducting state parameters (SSP) (viz., electron-phonon coupling strength λ, Coulomb pseudopotentialμ*transition temperatureTC, isotope effect exponent α and effective interaction strengthNOV) of transition metals based binary alloys are studied using - for the first time - a potential formalism with a pseudoatom-alloy model. In the study, noticeable influence of various exchange and correlation functions on λ andμ*has been revealed. The SSP results are found to be in a qualitative agreement with the available experimental data.

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4

Wang, Dongmin, Gaoshuai Lin, Yugang Zhao und Ming Gao. „Effects of Numerical Schemes of Contact Angle on Simulating Condensation Heat Transfer in a Subcooled Microcavity by Pseudopotential Lattice Boltzmann Model“. Energies 16, Nr. 6 (10.03.2023): 2622. http://dx.doi.org/10.3390/en16062622.

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Various numerical schemes of contact angle are widely used in pseudopotential lattice Boltzmann model to simulate substrate contact angle in condensation. In this study, effects of numerical schemes of contact angle on condensation nucleation and heat transfer simulation are clarified for the first time. The three numerical schemes are pseudopotential-based contact angle scheme, pseudopotential-based contact angle scheme with a ghost fluid layer constructed on the substrate with weighted average density of surrounding fluid nodes, and the geometric formulation scheme. It is found that the subcooling condition destabilizes algorithm of pseudopotential-based contact angle scheme. However, with a ghost fluid layer constructed on the substrate or using geometric formulation scheme, the algorithm becomes stable. The subcooling condition also decreases the simulated contact angle magnitude compared with that under an isothermal condition. The fluid density variation near a microcavity wall simulated by pseudopotential-based contact angle scheme plays the role of the condensation nucleus and triggers “condensation nucleation”. However, with a ghost fluid layer constructed on the substrate or using geometric formulation scheme, the simulated fluid density distribution near the wall is uniform so that no condensation nucleus appears in the microcavity. Thus, “condensation nucleation” cannot occur spontaneously in the microcavity unless a thin liquid film is initialized as a nucleus in the microcavity. The heat flux at the microcavity wall is unphysical during the “condensation nucleation” process, but it becomes reasonable with a liquid film formed in the microcavity. As a whole, it is recommended to use pseudopotential-based contact angle scheme with a ghost fluid layer constructed on the substrate or use the geometric formulation scheme to simulate condensation under subcooling conditions. This study provides guidelines for choosing the desirable numerical schemes of contact angle in condensation simulation by pseudopotential lattice Boltzmann model so that more efficient strategies for condensation heat transfer enhancement can be obtained from numerical simulations.

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5

Koptsev, A. P., A. V. Nyavro und V. N. Cherepanov. „A power-law model of the pseudopotential“. Russian Physics Journal 54, Nr. 4 (September 2011): 430–34. http://dx.doi.org/10.1007/s11182-011-9635-y.

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6

Tsirkin, S. S., S. V. Eremeev und E. V. Chulkov. „Model pseudopotential for the Cu(110) surface“. Physics of the Solid State 52, Nr. 1 (Januar 2010): 188–94. http://dx.doi.org/10.1134/s1063783410010324.

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7

Gao, Shangwen, Chengbin Zhang, Yingjuan Zhang, Qiang Chen, Bo Li und Suchen Wu. „Revisiting a class of modified pseudopotential lattice Boltzmann models for single-component multiphase flows“. Physics of Fluids 34, Nr. 5 (Mai 2022): 057103. http://dx.doi.org/10.1063/5.0088246.

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Since its emergence, the pseudopotential lattice Boltzmann (LB) method has been regarded as a straightforward and practical approach for simulating single-component multiphase flows. However, its original form always results in a thermodynamic inconsistency, which, thus, impedes its further application. Several strategies for modifying the force term have been proposed to eliminate this limitation. In this study, four typical and widely used improved schemes—Li's single-relaxation-time (SRT) scheme [Li et al., “Forcing scheme in pseudopotential lattice Boltzmann model for multiphase flows,” Phys. Rev. E 86, 016709 (2012)] and multiple-relaxation-times (MRT) scheme [Li et al., “Lattice Boltzmann modeling of multiphase flows at large density ratio with an improved pseudopotential model,” Phys. Rev. E 87, 053301 (2013)], Kupershtokh's SRT scheme [Kupershtokh et al., “On equations of state in a lattice Boltzmann method,” Comput. Math. Appl. 58, 965 (2009)], and Huang's MRT scheme [Huang and Wu, “Third-order analysis of pseudopotential lattice Boltzmann model for multiphase flow,” J. Comput. Phys. 327, 121 (2016)]—are systematically analyzed and intuitively compared after an extension of the MRT framework. The theoretical and numerical results both indicate that the former three schemes are specific forms of the last one, which thus help further understand the improvements of these pseudopotential LB models for achieving thermodynamic consistency. In addition, we modified the calculation of the additional source term in the LB evolution equation. Numerical results for stationary and moving droplets confirm the higher accuracy.

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8

Ghillino, Enrico, Carlo Garetto, Michele Goano, Giovanni Ghione, Enrico Bellotti und Kevin F. Brennan. „Simplex Algorithm for Band Structure Calculation of Noncubic Symmetry Semiconductors: Application to III-nitride Binaries and Alloys“. VLSI Design 13, Nr. 1-4 (01.01.2001): 63–68. http://dx.doi.org/10.1155/2001/74207.

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A set of software tools for the determination of the band structure of zinc-blende, wurtzite, 4H, and 6H semiconductors is presented. A state of the art implementation of the nonlocal empirical pseudopotential method has been coupled with a robust simplex algorithm for the optimization of the adjustable parameters of the model potentials. This computational core has been integrated with an array of Matlab functions, providing interactive functionalities for defining the initial guess of the atomic pseudopotentials, checking the convergence of the optimization process, plotting the resulting band structure, and computing detailed information about any local minimum. The results obtained for wurtzite-phase III-nitrides (ALN, GaN, InN) are presented as a relevant case study.

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9

Al-Douri, Y. „Electronic and Positron Properties of Zinc-Blende MgTe, CdTe and their Alloy Mg_1-XCd_XTe“. Advanced Materials Research 264-265 (Juni 2011): 580–85. http://dx.doi.org/10.4028/www.scientific.net/amr.264-265.580.

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Based on the pseudopotential scheme, the electronic and positron properties of zinc-blende compounds MgTe, CdTe and their alloy MgxCd1-xTe alloy have been studied. The agreement between our calculated electronic band parameters and the available experimental data is reasonable. For the ternary alloy MgxCd1-xTe, the virtual crystal approximation is coupled with the pseudopotential method. The energies at Γ, X and L points of MgxCd1-xTe alloy as a function of the alloy concentration are calculated. The electronic and positron band structures derived from pseudopotential calculations are also reported. Other quantity such as ionicity factor by means of our model with respect to the alloy concentration is discussed.

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10

Rudavskii, Ponedilok und Klapchuk. „MODEL PSEUDOPOTENTIAL OF THE ELECTRON - NEGATIVE ION INTERACTION“. Condensed Matter Physics 6, Nr. 4 (2003): 611. http://dx.doi.org/10.5488/cmp.6.4.611.

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11

Gong, W., Y. Y. Yan, S. Chen und E. Wright. „A modified phase change pseudopotential lattice Boltzmann model“. International Journal of Heat and Mass Transfer 125 (Oktober 2018): 323–29. http://dx.doi.org/10.1016/j.ijheatmasstransfer.2018.04.090.

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12

Jani, A. R., und H. K. Patel. „Quantum number dependent model pseudopotential for metallic proerties“. physica status solidi (b) 133, Nr. 1 (01.01.1986): K21—K24. http://dx.doi.org/10.1002/pssb.2221330156.

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13

Melker, A. I., D. B. Mizandrontzev und V. V. Sirotinkin. „Calculation of Energy Characteristics of Point Defects in bcc Iron by Molecular Dynamic Technique“. Zeitschrift für Naturforschung A 46, Nr. 3 (01.03.1991): 233–39. http://dx.doi.org/10.1515/zna-1991-0304.

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AbstractThe influence of the calculation procedure on the energy characteristics of vacancies and helium impurities in α-iron is considered. Calculations are performed with the help of long-range oscillating interatomic pair potentials found on the basis of a model pseudopotential approach. It is shown that for improving the convergence of the lattice sums one must introduce space windows. The best results were obtained with the Vashista-Singwi local-field correction and the modified windowmodulation interatomic potential based on the Heine-Abarenkov pseudopotential with the Animalu formfactors

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14

MUJIBUR RAHMAN, S. M. „PHASE STABILITY OF RANDOM BRASSES: PSEUDOPOTENTIAL THEORY REVISITED“. International Journal of Modern Physics B 02, Nr. 03n04 (August 1988): 301–54. http://dx.doi.org/10.1142/s0217979288000238.

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We review the theoretical development concerning the phase stability of random brasses. The introductory discussion of the subject embraces the rules of metallurgy in general, but we emphasize the roles of electron-per-atom ratio in the major bulk of our discussion. Starting from the so-called rigid-band model the discussion goes up to the recent higher-order pseudopotential theory. The theoretical refinements within the pseudopotential framework are discussed briefly. The stability criteria of the random phases are analysed both in the static lattice and dynamic lattice approximations.

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15

Patel, Smruti J., A. Y. Vahora, B. Y. Thakore und Ashvin R. Jani. „Comparison of Certain Local Pseudopotentials and a New Proposal“. Advanced Materials Research 665 (Februar 2013): 70–73. http://dx.doi.org/10.4028/www.scientific.net/amr.665.70.

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A new proposal of a local pseudopotential is put forwarded here depending on the concept of extended core radius in which half of the nearest neighbour distance is treated as effective core radius. There is no input of any property for fitting this parameter in this formalism. This pseudopotential is found to satisfy all the necessary requirements for applications. With this model potential we have evaluated the form factors for several bcc, fcc and hcp metals and achieved excellent agreement with previous results. On the same footing, we have examined other 14 local pseudo potentials also and on the basis of the comparison, the presently proposed pseudopotential is found to be much better. As a test case study, we have evaluated phonon dispersion curves of some liquid metals, viz. Na (Z = 1), Mg (Z = 2), Al (Z= 3) and Pb (Z = 4) and obtained quite satisfactory results.

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16

Vieira, Armando, M. Begoña Torres, Carlos Fiolhais und L. Carlos Balbás. „Comparison of the spherically averaged pseudopotential model with the stabilized jellium model“. Journal of Physics B: Atomic, Molecular and Optical Physics 30, Nr. 15 (14.08.1997): 3583–96. http://dx.doi.org/10.1088/0953-4075/30/15/025.

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17

Shan, Minglei, Yu Yang, Hao Peng, Qingbang Han und Changping Zhu. „Modeling of collapsing cavitation bubble near solid wall by 3D pseudopotential multi-relaxation-time lattice Boltzmann method“. Proceedings of the Institution of Mechanical Engineers, Part C: Journal of Mechanical Engineering Science 232, Nr. 3 (08.11.2017): 445–56. http://dx.doi.org/10.1177/0954406217740167.

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Understanding the dynamic characteristic of the cavitation bubble near a solid wall is a fundamental issue for the bubble collapse application and prevention. In the present work, an improved three-dimensional multi-relaxation-time pseudopotential lattice Boltzmann model is adopted to investigate the cavitation bubble collapse near the solid wall. With respect to thermodynamic consistency, Laplace law verification, the three-dimensional pseudopotential multi-relaxation-time lattice Boltzmann model is investigated. By the theoretical analysis, it is proved that the model can be regarded as a solver of the Rayleigh–Plesset equation, and confirmed by comparing the results of the lattice Boltzmann simulation and the Rayleigh–Plesset equation calculation for the case of cavitation bubble collapse in the infinite medium field. The bubble collapse near the solid wall is modeled using the improved pseudopotential multi-relaxation-time lattice Boltzmann model. We find the lattice Boltzmann simulation and the experimental results have the same dynamic process by comparing the bubble profiles evolution. Form the pressure field and the velocity field evolution it is found that the tapered higher pressure region formed near the top of the bubble is a crucial driving force inducing the bubble collapse. This exploratory research demonstrates that the lattice Boltzmann method is an alternative tool for the study of the interaction between collapsing cavitation bubble and matter.

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18

Nielsen-Gammon, John W., und David A. Gold. „Dynamical Diagnosis: A Comparison of Quasigeostrophy and Ertel Potential Vorticity“. Meteorological Monographs 55 (01.11.2008): 183–202. http://dx.doi.org/10.1175/0065-9401-33.55.183.

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Abstract Advances in computer power, new forecasting challenges, and new diagnostic techniques have brought about changes in the way atmospheric development and vertical motion are diagnosed in an operational setting. Many of these changes, such as improved model skill, model resolution, and ensemble forecasting, have arguably been detrimental to the ability of forecasters to understand and respond to the evolving atmosphere. The use of nondivergent wind in place of geostrophic wind would be a step in the right direction, but the advantages of potential vorticity suggest that its widespread adoption as a diagnostic tool on the west side of the Atlantic is overdue. Ertel potential vorticity (PV), when scaled to be compatible with pseudopotential vorticity, is generally similar to pseudopotential vorticity, so forecasters accustomed to quasigeostrophic reasoning through the height tendency equation can transfer some of their intuition into the Ertel-PV framework. Indeed, many of the differences between pseudopotential vorticity and Ertel potential vorticity are consequences of the choice of definition of quasigeostrophic PV and are not fundamental to the quasigeostrophic system. Thus, at its core, PV thinking is consistent with commonly used quasigeostrophic diagnostic techniques.

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19

Andreocci, Marco V., Carla Cauletti, Stefano Stranges, Bernd Wrackmeyer und Carin Stader. „UV Photoelectron Spectra and Pseudopotential “ab initio” Calculations of Some 4-Membered Cyclic Amides of Group XIV Elements“. Zeitschrift für Naturforschung B 46, Nr. 1 (01.01.1991): 39–46. http://dx.doi.org/10.1515/znb-1991-0109.

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Gas-phase He I and He II photoelectron spectroscopy and Pseudopotential “ab initio” calculations were used to determine the electronic structure of some 4-membered cyclic amides containing Si, Sn and Pb.The IE splitting on the non-bonding nitrogen-localized m .o .s ., nNasym(a2) and nNsym(b2), due to the “through space” interaction is critically affected by the planar ring molecular structure and the coordination of the silicon and tin atoms of the ring.The pseudopotential “ab initio” model resulted successful in describing the electronic structure of the molecules containing heavy atoms, at a Koopmans’ approximation level.

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20

Fogliatto, Ezequiel Oscar, Alejandro Clausse und Federico Eduardo Teruel. „Simulation of phase separation in a Van der Waals fluid under gravitational force with Lattice Boltzmann method“. International Journal of Numerical Methods for Heat & Fluid Flow 29, Nr. 9 (02.09.2019): 3095–109. http://dx.doi.org/10.1108/hff-11-2018-0682.

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PurposeThis paper aims to assess the accuracy of Lattice Boltzmann method (LBM) for numerical simulation of the stratification of a Van der Waals (VdW) fluid subjected to a gravity field and non-uniform temperature distribution. A sensitivity analysis of the influence of the pseudopotential parameters and the grid resolution is presented. The effect of gravity force on interface densities, density profiles and liquid volume fraction is studied.Design/methodology/approachThe D2Q9 multiple-relaxation-time pseudopotential LBM for two-phase flow is proposed to simulate the phase separation. The analytical solution for density profiles in a one-dimensional problem is derived and used as a benchmark case to validate the numerical results.FindingsThe numerical results reproduce the analytical density profiles with great accuracy over a wide range of simulation conditions, including variations of the gravity and temperature fields. Particularly, the numerical simulations are able to represent the effect of gravity on the existence and position of the liquid–vapor boundary of an ideal pure substance in thermodynamic equilibrium. The sensitivity of the results to variations of the calibration parameters of the VdW pseudopotential was assessed.Research limitations/implicationsThe numerical simulations were performed assuming a VdW fluid in a 2-D cavity with one periodic direction for which analytical solutions for benchmarking purposes are possible to obtain.Originality/valueThe following fundamental question is addressed: Is the pseudopotential LBM capable of simulating accurately the liquid–vapor equilibrium under gravity forces and temperature gradients? Moreover, regarding that the pseudopotential model requires the calibration of several internal parameters to achieve thermodynamic consistency, the sensitivity of the results to variations of these parameters is assessed.

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21

Shokrian Zini, Modjtaba, Alain Delgado, Roberto dos Reis, Pablo Antonio Moreno Casares, Jonathan E. Mueller, Arne-Christian Voigt und Juan Miguel Arrazola. „Quantum simulation of battery materials using ionic pseudopotentials“. Quantum 7 (10.07.2023): 1049. http://dx.doi.org/10.22331/q-2023-07-10-1049.

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Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves needed to accurately represent the states of a system. In this work, we introduce a quantum algorithm that uses pseudopotentials to reduce the cost of simulating periodic materials on a quantum computer. We use a qubitization-based quantum phase estimation algorithm that employs a first-quantization representation of the Hamiltonian in a plane-wave basis. We address the challenge of incorporating the complexity of pseudopotentials into quantum simulations by developing highly-optimized compilation strategies for the qubitization of the Hamiltonian. This includes a linear combination of unitaries decomposition that leverages the form of separable pseudopotentials. Our strategies make use of quantum read-only memory subroutines as a more efficient alternative to quantum arithmetic. We estimate the computational cost of applying our algorithm to simulating lithium-excess cathode materials for batteries, where more accurate simulations are needed to inform strategies for gaining reversible access to the excess capacity they offer. We estimate the number of qubits and Toffoli gates required to perform sufficiently accurate simulations with our algorithm for three materials: lithium manganese oxide, lithium nickel-manganese oxide, and lithium manganese oxyfluoride. Our optimized compilation strategies result in a pseudopotential-based quantum algorithm with a total Toffoli cost four orders of magnitude lower than the previous state of the art for a fixed target accuracy.

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22

Fourman, V. V., und P. M. Yakibchuk. „Pseudopotential within the framework of phase functions method. The structure of model pseudopotential of transition and rare-earth metals“. Journal of Physical Studies 1, Nr. 1 (1996): 134–47. http://dx.doi.org/10.30970/jps.01.134.

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23

Kiejna, Adam. „Surface properties of simple metals in a structureless pseudopotential model“. Physical Review B 47, Nr. 12 (15.03.1993): 7361–64. http://dx.doi.org/10.1103/physrevb.47.7361.

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24

Tsirkin, S. S., S. V. Eremeev und E. V. Chulkov. „Model pseudopotential for the (110) surface of fcc noble metals“. Surface Science 604, Nr. 9-10 (Mai 2010): 804–10. http://dx.doi.org/10.1016/j.susc.2010.02.003.

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25

Zhao, Yong, Gerald G. Pereira, Shibo Kuang und Baochang Shi. „On a modified pseudopotential lattice Boltzmann model for multicomponent flows“. Applied Mathematics Letters 114 (April 2021): 106926. http://dx.doi.org/10.1016/j.aml.2020.106926.

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26

Srivastava, P. K., und O. P. Kulshrestha. „Lattice Dynamics of Lanthanum by Using a Model Pseudopotential Approach“. physica status solidi (b) 130, Nr. 1 (01.07.1985): K23—K25. http://dx.doi.org/10.1002/pssb.2221300146.

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27

Li, Jing, und Xiaobin Liu. „Pseudopotential Lattice Boltzmann Model for Immiscible Multicomponent Flows in Microchannels“. Processes 11, Nr. 7 (21.07.2023): 2193. http://dx.doi.org/10.3390/pr11072193.

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To investigate droplet formation in a microchannel with different walls, simulations were conducted based on a pseudopotential model using the exact difference method force scheme. The variable surface tension was obtained using Laplace’s law, and the static contact angle was estimated using a first-order linear equation of the corresponding control parameter of the model. The droplet motion in microchannels was simulated using our model, and the effects of surface wettability and the Bond number on the droplet motion were investigated. The droplet motion for the intermediate microchannel wall took a significantly shorter time than that for the hydrophilic wall, and the wet length also depended on the contact angle. As the Bond number increased, the wet length of the droplet decreased on the hydrophilic surface. The droplet formation in a T-junction device was also simulated using the proposed model, and the effects of the capillary number and viscosity ratio on droplet formation were discussed in detail, and some empirical correlations between the capillary number and dimensionless droplet length are presented according to different viscosity ratios. The three flow patterns of droplet formation were categorized by the different capillary numbers as the dripping–squeezing, jetting–shearing, and threading regimes. In the dripping–squeezing regime, the droplet volume was nearly independent of the viscosity ratio, but the viscous effect was more prone to occur in the jetting–shearing regime. In the jetting–shearing regime, as the capillary number increased, the effect of the viscosity ratio on droplet formation became more significant.

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PACHECO, J. M., W. EKARDT und W. D. SCHÖNE. „REINTRODUCING THE IONIC STRUCTURE IN THE JELLIUM MODEL FOR METAL CLUSTERS: PSEUDOPOTENTIAL PERTURBATION THEORY“. Surface Review and Letters 03, Nr. 01 (Februar 1996): 313–16. http://dx.doi.org/10.1142/s0218625x96000577.

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Ionic structure effects in small sodium clusters are studied via second-order pseudopotential perturbation theory. It is found that this formulation not only leads to the same ionic structures found via ab-initio Car–Parrinello structure optimization, but also to a substantial improvement in the overall description of the optical response of the clusters.

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Rao, R. V. Gopala, und R. Venkatesh. „Application of the charged-hard-sphere model to liquid transition metals“. Canadian Journal of Physics 68, Nr. 11 (01.11.1990): 1224–26. http://dx.doi.org/10.1139/p90-175.

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The structure factors of the transition metals Fe, Co, and Ni were evaluated in the charged-sphere model. The weak coupling of the electrons and the ions were taken into consideration through the use of the Ashcroft empty-core pseudopotential model. A parameter Γ was introduced to take into consideration the effective charge due to ions on electrons. The agreement between theory and experiment was found to be excellent.

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Prakruti, Chaudhari, Payal N. Chauhan, R. H. Joshi, Nisarg K. Bhatt und Brijmohan Y. Thakore. „Elastic Properties of Zr₅₀Cu₄₃Ag₇ Bulk Metallic Glass Using Pseudopotential Theory“. Advanced Materials Research 1141 (August 2016): 232–35. http://dx.doi.org/10.4028/www.scientific.net/amr.1141.232.

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Using Hubbard-Beeby approach for phonon dynamics, in conjunction with our recently proposed model pseudopotential; phonon frequencies for longitudinal and transverse modes are computed and associated elastic properties of technologically important Zr-based Zr50Cu43Ag7 bulk metallic glass (BMG) are evaluated. Five different forms of the static local field correction functions, viz., Hartree etal. (H), Taylor et al. (T), Ichimaru and Utsumi et al. (IU), Farid et al. (F) and Sarkar et al. (S) are employed to investigate the influence of the screening effect on the vibrational dynamics of Zr50Cu43Ag7 BMG. Results for bulk modulus, modulus of rigidity, Poisson's ratio, Young modulus, propagation velocity of elastic waves and dispersion curves are studied. The theoretical computations are found to be in good agreement with the available experimental results, which confirms the use of our model pseudopotential to study elastic properties of such a glassy system.

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VORA, ADITYA M. „PRESSURE EFFECTS ON Mg70Zn30 SUPERCONDUCTOR“. Modern Physics Letters B 23, Nr. 11 (10.05.2009): 1443–55. http://dx.doi.org/10.1142/s0217984909019612.

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Theoretical computation of the pressure dependence of superconducting state parameters of binary Mg 70 Zn 30 is reported using model potential formalism. Explicit expressions have been derived for the volume dependence of the electron–phonon coupling strength λ and the Coulomb pseudopotential μ* considering the variation of Fermi momentum kF and Debye temperature θD with volume. The well-known Ashcroft's empty core (EMC) model pseudopotential and five different types of the local field correction functions viz. Hartree (H), Taylor (T), Ichimaru–Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) have been used for obtaining pressure dependence of transition temperature TC and the logarithmic volume derivative Φ of the effective interaction strength N0V for metallic glass. It has been observed that the μ* curve shows a linear nature and an elbow is formed in the Φ graph.

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32

Andriopoulos, N., und EI von Nagy-Felsobuki. „Pseudopotential Calculations for Li2, Na2 and NaLi“. Australian Journal of Physics 41, Nr. 4 (1988): 563. http://dx.doi.org/10.1071/ph880563.

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A valence-electron only model potential (V ALMOP) pseudopotential method has been developed utilising the GAUSSIAN 76 integral packages. VALMOP and the reference ab initio potential energy curves have been calculated for the ground electronic state of Li2, Na2 and NaLi using a number of different basis sets. Comparisons indicate that V ALMOP accurately reproduces internuclear bondlengths, valence orbital eigenvalues and, moreover, the shape of the all-electron potential energy curves over a large range of bondlength R.

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33

OSMAN, S. M., und S. M. MUJIBUR RAHMAN. „STRUCTURAL AND THERMODYNAMIC PROPERTIES OF 3d TRANSITION METALS: PSEUDOPOTENTIAL THEORY REVISITED“. Modern Physics Letters B 09, Nr. 09 (20.04.1995): 553–64. http://dx.doi.org/10.1142/s0217984995000504.

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Structural and thermodynamic properties of 3d transition metals are calculated in terms of the pseudopotential theory. The s − p and d electrons are treated in a pseudoadiabatic approximation in such a way that the s − p and d electrons are treated separately under the same footing. The s − p electrons are treated in terms of the conventional second order pseudopotential theory, while the tightly bound d electrons are treated in terms of the Wills–Harrison prescription that makes use of the Friedel rectangular electron density of states (DOS) model. The predictions of the structural phase stability and other relevant thermodynamic properties are found to be consistent with experiments for almost all of the metals.

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34

Vora, Aditya M. „Electrical Transport Properties of K-Based Alkali Liquid Binary Alloys“. International Letters of Chemistry, Physics and Astronomy 54 (Juli 2015): 56–72. http://dx.doi.org/10.18052/www.scipress.com/ilcpa.54.56.

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The electrical transport properties viz. the electrical resistivity (ρ), the thermoelectric power (TEP) and thermal conductivity (σ) of three K-based alkali liquid binary alloys viz. K1-XNaX, K1-XRbX and K1-XCsX were calculated from the pseudopotential form factors and Percus-Yevic (PY) hard sphere structure factors of Ashcroft and Langreth. The well recognized empty core model (EMC) pseudopotential of Ashcroft is used for the first time with seven local field correction functions due to Hartree (H), Hubbard-Sham (HS), Vashishta-Singwi (VS), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) in the present computation and found suitable for such study. It is conclude that, the comparison of present and experimental findings is highly encouraging.

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35

Vora, Aditya M. „Electrical Transport Properties of K-Based Alkali Liquid Binary Alloys“. International Letters of Chemistry, Physics and Astronomy 54 (03.07.2015): 56–72. http://dx.doi.org/10.56431/p-kcmil1.

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The electrical transport properties viz. the electrical resistivity (ρ), the thermoelectric power (TEP) and thermal conductivity (σ) of three K-based alkali liquid binary alloys viz. K1-XNaX, K1-XRbX and K1-XCsX were calculated from the pseudopotential form factors and Percus-Yevic (PY) hard sphere structure factors of Ashcroft and Langreth. The well recognized empty core model (EMC) pseudopotential of Ashcroft is used for the first time with seven local field correction functions due to Hartree (H), Hubbard-Sham (HS), Vashishta-Singwi (VS), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) in the present computation and found suitable for such study. It is conclude that, the comparison of present and experimental findings is highly encouraging.

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36

Fogliatto, Ezequiel O., Alejandro Clausse und Federico E. Teruel. „Development of a double-MRT pseudopotential model for tridimensional boiling simulation“. International Journal of Thermal Sciences 179 (September 2022): 107637. http://dx.doi.org/10.1016/j.ijthermalsci.2022.107637.

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37

Kulshrestha, O. P., und P. K. Srivastava. „Non-local model pseudopotential calculation of the phonon dispersions in titanium“. Solid State Communications 55, Nr. 6 (August 1985): 559–62. http://dx.doi.org/10.1016/0038-1098(85)90335-7.

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38

Huang, Rongzong, und Huiying Wu. „Third-order analysis of pseudopotential lattice Boltzmann model for multiphase flow“. Journal of Computational Physics 327 (Dezember 2016): 121–39. http://dx.doi.org/10.1016/j.jcp.2016.09.030.

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39

Qin, Zhangrong, Wanling Zhao, Yanyan Chen, Chaoying Zhang und Binghai Wen. „A pseudopotential multiphase lattice Boltzmann model based on high-order difference“. International Journal of Heat and Mass Transfer 127 (Dezember 2018): 234–43. http://dx.doi.org/10.1016/j.ijheatmasstransfer.2018.08.002.

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40

Ebert, D., V. Ch Zhukovsky und E. A. Stepanov. „A pseudopotential model for Dirac electrons in graphene with line defects“. Journal of Physics: Condensed Matter 26, Nr. 12 (04.03.2014): 125502. http://dx.doi.org/10.1088/0953-8984/26/12/125502.

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41

Васильев, И. А., О. М. Кущенко, С. С. Рудый und Ю. В. Рождественский. „Эффективный ротационный потенциал молекулярных ионов в плоской радиочастотной ловушке“. Журнал технической физики 89, Nr. 9 (2019): 1457. http://dx.doi.org/10.21883/jtf.2019.09.48074.422-18.

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In the present article we first described the concept of effective rotation potential (ERP) – the analog of well-known pseudopotential for the case of a charged diatomic particle model localization in the 2D quadrupole RF trap. We have shown that ERP can be used for describing dynamic of wide range specific charged diatomic-like particles with separate centers of masses and charges. We have compared the result of pseudopotential-averaging for single ion localization and ERP-averaging for diatomic-like charge structure and obtained additional quasi-equilibrium points both for the center of masses motion (COM) and for angle orientation. The additional quasi-equilibrium points strongly influence on dynamics and mass-selective characteristics of diatomic-like charge structure at the case of localization in a quadrupole ion trap.

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42

Vora, Aditya M., und Alkesh L. Gandhi. „Phonon dynamics of Zr67Ni33 AND Fe80B20 binary glassy alloys“. BIBECHANA 18, Nr. 1 (01.01.2021): 33–47. http://dx.doi.org/10.3126/bibechana.v18i1.28760.

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Binary amorphous alloys are the primary bulk metallic glasses (BMGs). Two binary BMGs Zr67Ni33 and Fe80B20 have been studied in the present work using the pseudo- alloy-atom (PAA) model based on the pseudopotential theory. Some important thermodynamic properties like Debye temperature and elastic properties like elasticity moduli and Poisson’s ratio at room temperature are theoretically computed with the help of pseudopotential theory from the elastic limit of the phonon dispersion curves (PDCs). The collective dynamics of longitudinal and transverse phonon modes are investigated in terms of eigenfrequencies of the localized collective modes. The presently computed results are compared with the other such data including theoretically generated results from the molecular dynamics at different temperatures as available in the literature and an acceptable agreement is found. BIBECHANA 18 (2021) 33-47

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43

RAMAZANOV, T. S., und K. N. DZHUMAGULOVA. „Ionization equilibrium and thermodynamic and transport properties of a non-ideal hydrogen plasma“. Journal of Plasma Physics 68, Nr. 4 (Mai 2002): 241–47. http://dx.doi.org/10.1017/s0022377802001848.

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The composition of a non-ideal plasma and the thermodynamic functions and conductivity of the system are calculated using the minimum Gibbs free energy method. Interactions of charged particles are described by a pseudopotential model that takes into account collective phenomena (high-order correlation effects) in the plasma.

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44

Ruffino, Martina, Guy C. G. Skinner, Eleftherios I. Andritsos und Anthony T. Paxton. „Ising-like models for stacking faults in a free electron metal“. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 476, Nr. 2242 (Oktober 2020): 20200319. http://dx.doi.org/10.1098/rspa.2020.0319.

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We propose an extension of the axial next nearest neighbour Ising (ANNNI) model to a general number of interactions between spins. We apply this to the calculation of stacking fault energies in magnesium—particularly challenging due to the long-ranged screening of the pseudopotential by the free electron gas. We employ both density functional theory (DFT) using highest possible precision, and generalized pseudopotential theory (GPT) in the form of an analytic, long ranged, oscillating pair potential. At the level of first neighbours, the Ising model is reasonably accurate, but higher order terms are required. In fact, our ‘ AN N NI model’ is slow to converge—an inevitable feature of the free electron-like electronic structure. In consequence, the convergence and internal consistency of the AN N NI model is problematic within the most precise implementation of DFT. The GPT shows the convergence and internal consistency of the DFT bandstructure approach with electron temperature, but does not lead to loss of precision. The GPT is as accurate as a full implementation of DFT but carries the additional benefit that damping of the oscillations in the AN N NI model parameters are achieved without entailing error in stacking fault energies. We trace this to the logarithmic singularity of the Lindhard function.

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45

Jenkins, S. J., und G. P. Srivastava. „Atomic Structure of a Monolayer of Ge on Si(001)(2 × 1)“. Surface Review and Letters 05, Nr. 01 (Februar 1998): 97–100. http://dx.doi.org/10.1142/s0218625x98000207.

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We present results of first-principles pseudopotential calculations for an ordered monolayer growth of Ge on Si(001)(2 × 1). Our results strongly support the asymmetric Ge–Ge dimer model. We also provide a detailed discussion on the nature of the bonding within the overlayer and between the overlayer and the substrate.

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46

Li, Qing, J. Y. Huang und Q. J. Kang. „On the temperature equation in a phase change pseudopotential lattice Boltzmann model“. International Journal of Heat and Mass Transfer 127 (Dezember 2018): 1112–13. http://dx.doi.org/10.1016/j.ijheatmasstransfer.2018.07.139.

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47

Wu, Yongyong, Nan Gui, Xingtuan Yang, Jiyuan Tu und Shengyao Jiang. „Fourth-order analysis of force terms in multiphase pseudopotential lattice Boltzmann model“. Computers & Mathematics with Applications 76, Nr. 7 (Oktober 2018): 1699–712. http://dx.doi.org/10.1016/j.camwa.2018.07.022.

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48

Li, Q., D. H. Du, L. L. Fei und Kai H. Luo. „Three-dimensional non-orthogonal MRT pseudopotential lattice Boltzmann model for multiphase flows“. Computers & Fluids 186 (Mai 2019): 128–40. http://dx.doi.org/10.1016/j.compfluid.2019.04.014.

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49

Kaur, S., und N. K. Ray. „A non-local pseudopotential in theFSGO model: Study of some organometallic systems“. International Journal of Quantum Chemistry 39, Nr. 1 (Januar 1991): 115–21. http://dx.doi.org/10.1002/qua.560390111.

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50

VERHEEST, FRANK, und MANFRED A. HELLBERG. „Ion-acoustic solitons in plasmas with two adiabatic constituents“. Journal of Plasma Physics 76, Nr. 3-4 (18.12.2009): 277–86. http://dx.doi.org/10.1017/s0022377809990468.

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AbstractLarge amplitude ion-acoustic solitons are treated by a Sagdeev pseudopotential analysis, in a plasma with two adiabatic constituents, with the full inclusion of inertial and pressure effects for both. The sign of the supersonic species determines the polarity of the solitons, which are compressive in both constituents. Emphasis is placed on the determination of the soliton existence domains in compositional parameter space, allowing correct Sagdeev pseudopotential graphs to be easily generated, and offering insight into why limitations occur. Soliton velocities are bounded from below by the true acoustic velocity in the plasma model, and from above by the breakdown of the description when the supersonic ions reach their sonic point. Increases in the mass density ratio and the soliton velocity or decreases in the temperature ratio lead to increases in soliton amplitudes and decreases of the widths. Applications include hydrogen and electron–positron plasmas, and various kinds of dusty plasmas.

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