Gotowe bibliografie tematyczne / Free Electron Model Calculations

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Gotowa bibliografia na temat „Free Electron Model Calculations”

Autor: Grafiati
Data publikacji: 7 września 2023

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Artykuły w czasopismach na temat "Free Electron Model Calculations"

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Meron, Mati, i Brant M. Johnson. "Electron-loss calculations using the free-collision model". Physical Review A 41, nr 3 (1.02.1990): 1365–74. http://dx.doi.org/10.1103/physreva.41.1365.

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Li, D. H., R. A. Moore i S. Wang. "Variational thermodynamic calculations for some liquid sd metals". Canadian Journal of Physics 64, nr 1 (1.01.1986): 75–83. http://dx.doi.org/10.1139/p86-011.

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A tractable and reliable expression for the one valence-electron eigenenergies, required in calculating the total energy of a disordered sd-type metal, is formulated in the context of the model-potential theory. With the aid of this expression, the variational calculation of the Helmholtz free energy using the hard-sphere model as a reference system, as employed in ab initio calculations of the thermodynamic properties for the nearly-free-electron-like (NFE) liquid metals, can now be extended with reasonable accuracy to those liquid sd metals in which the d-like valence-electron states below the Fermi level are not very localized. Also, the ab initio-type pseudopotential calculation of the interionic pair potentials, as carried out for the NFE-like metals in the literature, is made practical for these sd metals in their disordered states.
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Morrison, Michael A., Bidhan C. Saha i Thomas L. Gibson. "Electron-N2scattering calculations with a parameter-free model polarization potential". Physical Review A 36, nr 8 (1.10.1987): 3682–98. http://dx.doi.org/10.1103/physreva.36.3682.

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Penn, David R. "Electron mean-free-path calculations using a model dielectric function". Physical Review B 35, nr 2 (15.01.1987): 482–86. http://dx.doi.org/10.1103/physrevb.35.482.

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Li, D. H., R. A. Moore i S. Wang. "Variational thermodynamic calculations for some liquid sd metals: II". Canadian Journal of Physics 64, nr 7 (1.07.1986): 852–56. http://dx.doi.org/10.1139/p86-147.

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A procedure employing a generalized, nonlocal, model-pseudopotential theory for the calculation of the total valence-electron energy in liquid metals was presented earlier and shown to be suitable for use in a variational calculation of the Helmholtz free energy, and hence also for other properties, of sd and the early 3d transition metals. In the first part of this paper we show that the same procedure also works well for the first four of the 4d transition metals. However, the accuracy of the calculations decreases with increasing number of d-like valence electrons. This is attributed to narrow valence d bands. Thus, in the second part of this paper we revise and generalize the earlier procedure to consider explicitly the localization of some of the d-like valence electrons on the ions. The validity of the revisions is shown by calculating a number of the properties of liquid metallic Cr, Mn, and Fe.
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Sigaud, G. M. "Free-collision model calculations for projectile electron loss by the H2molecule". Journal of Physics B: Atomic, Molecular and Optical Physics 44, nr 22 (25.10.2011): 225201. http://dx.doi.org/10.1088/0953-4075/44/22/225201.

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Sigaud, G. M. "Free-collision model calculations for the electron detachment of anions by noble gases". Journal of Physics B: Atomic, Molecular and Optical Physics 41, nr 1 (20.12.2007): 015205. http://dx.doi.org/10.1088/0953-4075/41/1/015205.

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Perrot, F., i C. Dharma-Wardana. "Equation of state of dense Hydrogen and the plasma phase transition; A microscopic calculational model for complex fluids". International Astronomical Union Colloquium 147 (1994): 272–86. http://dx.doi.org/10.1017/s0252921100026403.

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AbstractWe discuss problems related to the electronic and ionic structure of fluid Hydrogen, for equation of state calculations in the domain where a ”plasma phase transition” (PPT) may occur. It is argued that the ionization of an electron bound to a particular nucleus proceeds through a progressive derealization involving ”hopping” electron states (i.e. cluster states). A description of the plasma containing pseudoatoms, pseudomolecules and free electrons is proposed. The PPT, if it exists, might be a mobility edge transition across a percolation threshold. It is shown how the effect of electron density, field-particle distributions and temperature on the binding energy of these pseudoatoms and pseudomolecules, can be included. Finally the abundances of these objects is determined by a minimization which allows the self-consistent optimization of ionic as well as electronic parameters contributing to the total free energy.
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Bose, S. K., i J. D. Poll. "On the formation of cavitylike small-polaronic states in solid deuterium". Canadian Journal of Physics 63, nr 1 (1.01.1985): 94–98. http://dx.doi.org/10.1139/p85-015.

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Certain infrared absorption features in tritiated as well as proton-irradiated samples of solid deuterium have been attributed to the formation of bubblelike electronic states localized in the lattice. These bubblelike states are shown to be energetically stable in the Wigner–Seitz model of the crystal and the gap between the ground-state energies in the bubble and the quasi-free states of the electron is calculated. An initial trapping of the electron by a vacancy is assumed in calculating the localized state energy. Calculations based on a continuum model of the solid yield the radius of such bubbles to close agreement with that obtained from the observed Stark shift of the vibrational levels of the neighbouring molecules due to the localized electrons. The model is used to interpret the radiation-induced absorption in proton-irradiated solid deuterium in the spectral region 4000–7500 cm−1.
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ARABSHAHI, HADI. "CALCULATION OF THE ELECTRON DRIFT MOBILITY IN Cr2+:ZnS AND Cr2+:ZnSe MATERIALS BY RODE ITERATION MODEL". International Journal of Modeling, Simulation, and Scientific Computing 01, nr 04 (grudzień 2010): 469–75. http://dx.doi.org/10.1142/s1793962310000262.

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The results of electron drift velocity in Cr2+:ZnS , and Cr2+:ZnSe are calculated for different temperatures, free-electron concentrations and compositions. The two-mode nature of the polar optic phonons is considered jointly with deformation potential acoustic, piezoelectric, alloy and ionized-impurity scattering. Band non-parabolocity, admixture of p functions, arbitrary degeneracy of the electron distribution, and the screening effects of free carriers on the scattering probabilities are incorporated. The Boltzmann equation is solved by an iterative technique using the currently established values of the material parameters. The iterative results are in fair agreement with other recent calculations obtained using the relaxation-time approximation and experimental methods.
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Rozprawy doktorskie na temat "Free Electron Model Calculations"

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Dogbe, John Kofi. "Comparing cluster and slab model geometries from density functional theory calculations of si(100)-2x1 surfaces using low-energy electron diffraction". abstract and full text PDF (free order & download UNR users only), 2007. http://0-gateway.proquest.com.innopac.library.unr.edu/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3258835.

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Smith, Dean A. "The demonstration of electron-transfer reactions and their effect on model lignin condensation reactions under alkaline pulping conditions". Diss., Georgia Institute of Technology, 1986. http://hdl.handle.net/1853/5700.

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Bao, Zhuo. "Synchrotron Radiation Studies of Free and Adsorbed Molecules". Doctoral thesis, Uppsala University, Surface and Interface Science Division, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8610.

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This thesis contains two parts. The first part concerns the research work on free molecules using synchrotron-radiation-related techniques. Auger electron spectra of two free open-shell molecules, O2 and NO, were studied experimentally and theoretically. Photoionization experimental technique with tunable synchrotron radiation source was used to induce core-level electron ionization and obtain the KVV normal Auger electron spectra. A quantitative assignment of O2 normal Auger spectrum was obtained by applying ab initio CI calculations and LVI Auger line shape simulations including the bond length dependence of Auger transition rates. The photon energy dependence of normal Auger electron spectra was focused on with photon energies in the vicinities of core-ionization threshold energies. Consequently, the MAPCI (Molecular Auger Post Collision Interaction) theory was developed. Taking the near-threshold O2 normal Auger spectrum as an example, the two extreme cases of MAPCI effect, “atomic-like PCI” and “molecular PCI”, were discovered and discussed. The effect of shape resonance on near-threshold molecular normal Auger spectrum was discussed taking NO near threshold normal Auger spectra as example.

The second part deals with research work on the chemisorption of small epoxy organic molecules, ethylene oxide, methyl oxirane, on Si (100) surfaces. Synchrotron radiation related techniques, UPS, XPS and NEXAFS, were applied. Based on the valence photoemission spectra, C 1s and Si 2p XPS spectra, the epoxy ring opening reactions of these molecules in chemisorption process were proved. Further tentative search for the surface-adsorbate CDAD effect was performed, and no evident circular dichroism was confirmed.

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Métais, Benjamin [Verfasser], i Stefan [Akademischer Betreuer] Weihe. "Development of a viscoplastic-damage model for creep-fatigue FE-calculations of the lead-free SnAgCu solder alloy for automotive applications / Benjamin Métais ; Betreuer: Stefan Weihe". Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2019. http://d-nb.info/1200918835/34.

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Yao, Yongxin. "Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation". [Ames, Iowa : Iowa State University], 2009.

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Torstensson, Anton. "Värmekamera i fysikundervisning : En undersökning av hur värmekameran kan stimulera inlärningen av värmerelaterade fenomen". Thesis, Uppsala universitet, Institutionen för fysik och astronomi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-322206.

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Värmelära upplevs ofta som ett abstrakt område i gymnasiefysiken och elever tenderar att tolka känseln som en termometer. Värmelära kan därmed bli en tuff utmaning för många elever. Genom att introducera värmekameror i undervisningen ges elever möjligheten att se annars osynliga värmefenomen. Eftersom värmekameran inte ännu blivit etablerad i undervisningen finns det ett intresse att studera elevernas interaktion med värmekameran. Syftet med studien är att undersöka hur interaktionen ser ut och hur värmekameran kan hjälpa elever i begreppsbildandet av värmerelaterade fenomen. Denna studie har gjorts på ca 140 elever som går sitt första år på det naturvetenskapliga programmet på en gymnasieskola i Mellansverige. Eleverna fick utföra en laboration designad enligt prediction-observation-explanation-metoden. Laborationen innehöll tre stationer där de centrala begreppen var värmeledning, stöt och friktion. Eleverna använde en värmekamera som hjälpmedel för att förklara de olika fenomenen. Elevernas interaktioner vid laborationen dokumenterades med video- och ljudupptagning i syfte att ge grund för en kvalitativ analys. Analysen av materialet kom att handla om tre delar: hur eleverna resonerar kring värmeledning, respektive friktion och stöt, och hur värmekameran kan stimulera det kreativa tänkandet hos eleverna. Det visade sig att många elevgrupper kom långt i det makroskopiska och en bra bit i det mikroskopiska resonemanget kring värmeledning genom att tillämpa en modell av fria elektroner i metall de hade lärt sig från kemin. De flesta grupperna hade svårt att resonera kring energiomvandlingar vid stöt både på en makroskopisk och mikroskopisk nivå. Det kreativa undersökandet resulterade i en röra. Värmekameran lockar elevernas nyfikenhet, ger ”disciplinary affordance” och stimulerar dem till ”instant inquiry”. När eleverna gick utanför instruktionerna och bedrev egna undersökningar resulterade det i en röra då de prioriterade bort sina nykonstruerade hypoteser.
Thermodynamics is often perceived as an abstract field in secondary school physics. Thermodynamics can thus be a tough challenge for many students. By including thermal imaging cameras in teaching, students are given the opportunity to see otherwise invisible thermal phenomena. Since the infrared camera has not yet been established in teaching, there is an interest in studying the interaction between students and the thermal imaging camera. The purpose of this study is to investigate the interaction between student and the infrared camera and to see how the infrared camera can help students in the conceptual formation of heat-related phenomena. The study included about 140 students attending their first year on the science program at an upper secondary school in central Sweden. The students had to perform laboratory experiments designed according to the prediction-observation-explanation method. The laboratory experiments consisted of three stations where the key concepts were heat conduction, collision and friction. Students took help of an infrared camera to explain the various phenomena. The students' interactions at the lab were documented with video and audio recording in order to set the basis of a qualitative analysis. The analysis of the material consisted of three parts: how students reason concerning heat conduction, their reasoning concerning dissipative processes as friction and collision, and how the infrared camera can stimulate the students' creative thinking. Many student groups were successful in the macroscopic and quite successful in the microscopic reasoning regarding heat conduction by applying a model of free electrons in the metal which they had learned in chemistry class. Other studies have shown that students find it hard explaining heat conduction and that they tend to interpret the physical touch as a thermometer. The group that examined friction and collision found it difficult explaining the transformation from kinetic energy into thermal energy in collision at both the macroscopic and microscopic level. The creative investigation resulted in a mess. The infrared camera attracts students' curiosity, gives ”disciplinary affordance” and stimulates them to ”instant inquiry”. When the students went beyond their instructions and conducted own investigations it resulted in a mess when they prioritized away the recently created hypotheses.
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Khalid, Muhammad. "Influence of solvent viscosity, polarity and polarizability on the chemiluminescence parameters of inter and intramolecular electron transfer initiated chemiexcitation systems". Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-29092015-114251/.

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The cyclic peroxides: diphenoyl peroxide (1), spiro-adamantyl-1,2-dioxetanone (2) and 4-(3-tert-butyldimethylsilyloxyphenyl)-4-methoxyspiro[1.2-dioxetane-3.2\'-adamantane] (3) synthesized, purified and characterized, also their kinetic and chemiluminescence (CL) properties were determined. The influence of solvent polarity on the chemiexcitation parameters of the catalyzed decomposition of 1 and 2, as well as the induced decomposition of 3 were examined in several binary solvent mixtures with different polarity and polarizability parameters, but similar viscosities. For solvents with low polarity, singlet quantum yields for the intermolecular catalyzed decomposition of diphenoyl peroxide (1,) and 1,2-dioxetanone (2) increase in function of medium polarity, showing maximum values in mediums of intermediate polarity, and decreasing in highly polar mixtures. For the induced decomposition of 3, the quantum yield showed to increase with increasing solvent polarity, including high polar solvent systems. In the binary solvent systems studied, the polarizability parameter showed to be contrary to the polarity values, therefore, it might appear that an increase of polarizability leads to a decrease in the singlet quantum yields for catalyzed decomposition of diphenoyl peroxide (1) and the induced decomposition of 3, however an increase in the singlet quantum yields for 1,2-dioxetanone 2. The three CL systems were also studied in binary solvent mixtures with different viscosities but similar polarity and polarizability parameters and singlet quantum yields showed an increase with increasing medium viscosity. Data were analyzed by using the collisional and the free volume models. The highly efficient intramolecular system induced 1,2-dioxetane 3 decomposition showed to be much more sensible to viscosity effects than the inefficient intermolecular systems. This surprising fact indicates that, even showing a significant solvent-cage effect, the induced 1,2-dioxetane should occur by an intramolecular electron back transfer. Moreover, chemiluminescence parameters of these systems were studied in several pure solvents. The obtained singlet quantum yields were correlated with viscosity, polarizability and polarity parameters by using multiple linear regression analysis.
Os peróxidos cíclicos: peróxido de difenoila (1), spiro-adamantil-1,2-dioxetanona (2) e 4-(3-terc-butildimetilsililoxifenil)-4-metoxispiro[1,2-dioxetano-3.2\'-adamantano] (3) foram sintetizados, purificados e caracterizados e as suas propriedades cinéticas e de quimiluminescência (CL) determinadas. A influência da polaridade do solvente sobre os parâmetros de quimi-excitação da decomposição catalisada de 1 e 2, e a decomposição induzida de 3 foi examinada em diversas misturas binárias de solventes com parâmetros de polaridade e polarizabilidade diferente, mas viscosidades semelhantes. Para solventes com baixa polaridade, os rendimentos quânticos singlete para a decomposição catalisada intermolecular do peróxido de difenoila (1) e 1,2-dioxetanona (2) aumentam em função da polaridade do meio, mostrando valores máximos em meios com polaridade intermediária, e diminuim para misturas altamente polares. Para a decomposição induzida de 3, o rendimento quântico mostrou aumentar com o aumento da polaridade do solvente, inclusive para sistemas com alta polaridade. Nos sistemas binários de solventes estudados, os parâmetros de polarizabilidade mostraram-se contrários aos valores de polaridade, portanto, parece que um aumento da polarizability leva a uma diminuição nos rendimentos quânticos singlete para a decomposição catalisada do peróxido de difenoila (1) e a decomposição induzida de 3, no entanto, um aumento nos rendimentos quânticos singlete para a 1,2-dioxetanona 2. Os três sistemas de CL também foram estudados em misturas binárias de solventes com diferentes viscosidades, mas com parâmetros de polaridade e polarizabilidade semelhantes e os rendimentos quânticos singlete mostraram aumentar com o aumento da viscosidade do meio. Os dados foram analisados usando tanto o modelos colisional quando o modelo de volume livre. Surpreendentemente, o sistema altamente eficiente decomposição induzida intramolecular do 1,2-dioxetano 3 mostrou-se muito mais sensível aos efeitos da viscosidade do que os sistemas intermoleculares ineficientes, o que indica claramente que a decomposição induzida do 1,2-dioxetano deve ocorrer por um processo de retro-transferência de elétron intramolecular. Além disso, os parâmetros de quimiluminescência destes sistemas foram estudados em vários solventes puros. Os rendimentos quânticos singlete obtidos foram correlacionados com parâmetros de viscosidade, polarizabilidade e polaridade usando análise de regressão linear múltipla.
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Moro, Marcos Vinicius. "Energy loss of light ions (H+ and He+) in matter: high accuracy measurements and comparison with the FEG model". Universidade de São Paulo, 2017. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-18092017-095345/.

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The phenomenon of energy loss that occurs when an ion interacts with matter, also called stopping power, has been investigated for more than a century, and has provided findings of interest. However, reliable procedures for obtaining accurate experimental measurements and a fully theoretical comprehension of the process are tasks still in high demand by the scientific community. Moreover, stopping power data are prerequisites in several applications in modern science, such as engineering, ion implantation and modification of materials, damage to electronics devices (e.g. space radiation), medical physics (e.g. proton therapy), among others. In this thesis we i) develop a rigorous experimental protocol to measure stopping power with high precision, and ii) investigate the collapse of the free electron gas (FEG) model in energy loss of light ions (protons) at a low energy range in transition and rare-earth metals. In the first part, we present an approach to obtain, with high accuracy, the stopping cross sections in the pure materials Al and Mo for protons in the energy range of [0.9 - 3.6] MeV by means of the transmission method. The traceability of the sources of uncertainties are fully evaluated and the final accuracy of the results is 0.63% (0.32% rand. and 0.54% syst.) for Al, and 1.5 % (0.44 % rand. and 1.4% syst.) for Mo, with both results primarily limited by the quality and homogeneity of the stopping foils. For Al, this high accuracy represents an improvement compared to the results obtained in previous studies and serves as a benchmark for our procedure. The most important sources of uncertainties were random - the uncertainty in the peak positions and in the Gaussian fits; and systematic - the non-uniformity thickness of the foils (a special procedure was developed to correct this). Even though the final uncertainty for Mo is higher than for Al, our results improve on the amount of data currently available for the energy range considered. Both data sets are compared with the most commonly employed theoretical models and Monte Carlo codes in the literature. In the second part, electronic stopping cross sections of nontrivial solids, that is, transition and rare earth metals (Ta and Gd) for slow protons are experimentally investigated, and the data were compared with the results for Pt and Au, to understand how energy losses in these metals are correlated with electronic band structures, and to understand the failure of the FEG model predictions. The higher stopping powers found for Ta and Gd cannot be explained by means of the FEG model; however, these effects are successfully correlated with the high density of states (DOS) of both the occupied and unoccupied electronic levels in these metals. For the case of Gd, the experimental data are extended in the energy range until the Bragg\'s peak is reached. The two parts of this thesis were published in Physical Review A 93 022704 (2016), and in Physical Review Letters 18 103401 (2017), respectively.
O fenômeno de perda de energia quando um íon interage com a matéria, também conhecido como poder de freamento, vem sendo investigado por mais de um século, gerando grandes descobertas. Entretanto, conseguir obter medidas experimentais com alta precisão, ou elaborar um completo entendimento teórico dos processos de perda de energia são tarefas extremamente difíceis e ainda muito requeridas pela comunidade científica. Além disso, dados de perda de energia são pré-requisitos em várias aplicações e ramos da ciência moderna, tais como: engenharia, implantação e modificação de materiais, danos em dispositivos eletrônicos (radiação espacial), física médica (próton terapia), etc. Esta tese tem dois focos: i) desenvolver um rigoroso protocolo experimental para medir stopping power com alta precisão e ii) investigar a quebra de validade do modelo de Gás de Elétrons Livres (FEG) para a perda de energia de prótons lentos em metais de transição e terra raras. Na primeira parte apresentamos uma abordagem experimental para obter com alta precisão o poder de freamento em materiais puros (Al e Mo) para prótons no intervalo de energia de [0,9 - 3,6] MeV pelo método de transmissão. A rastreabilidade das fontes de incerteza foi determinada e as incertezas finais encontradas foram: 0,63 % (0,32 % aleat. e 0,54 % sist.) para Al e 1,5 % (0,44 % aleat. e 1,4 % sist.) para Mo, ambas devido a qualidade e homogeneidade das folhas freadoras. Para Al, esta acurácia representa um avanço comparado com publicações anteriores e, assim, serviu como uma referência de nosso procedimento. As mais importantes fontes de incerteza foram: aleatória incerteza das posições dos picos e dos ajustes Gaussianos e sistemática não-uniformidade das folhas-alvo (um procedimento foi desenvolvido para corrigir isso). Embora a incerteza final do Mo é um pouco maior do que do Al, nossos resultados ajudaram a complementar a baixa quantidade de dados disponíveis para o intervalo de energia considerado. Ambos conjuntos de dados foram comparados com os mais comuns modelos teóricos e códigos de Monte Carlo na literatura. Para a segunda parte, poder de freamento em metais não tão comuns tais como transição (Ta) e terras-raras (Gd) para prótons com baixas velocidades foram experimentalmente investigados, e os dados comparados com resultados de Pt e Au, a fim de entender como o stopping power destes metais está correlacionado com as estruturas de bandas eletrônicas, e assim tentar explicar a falha do modelo de FEG. Os altos valores das perdas de energias encontradas para Ta e Gd não puderam ser explicadas pelo modelo de FEG, e portanto foram correlacionados com a densidade de estados (DOS) em ambos os níveis ocupados e não ocupados destes metais. Para o caso do Gd, os dados experimentais foram estendidos em um intervalo de energia até alcançarem o pico de Bragg. A primeira parte desta tese foi publicada na Physical Review A 93 022704 (2016), e a segunda parte na Physical Review Letters 18 103401 (2017).
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PETIT, PIERRE. "Magnetisme et proprietes de conduction des derives cristallins et liquides cristallins de la bisphtalocyanine de lutecium : effet de dimensionnalite". Université Louis Pasteur (Strasbourg) (1971-2008), 1987. http://www.theses.fr/1987STR13163.

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Etude parrpe et par des mesures de la conductivite dc et de la reponse dielectrique ac hyperfrequence. Mise en evidence de la nature radicalaire de type pi du systeme, a l'etat cristallin comme en solution; effet du solvant et de la temperature; observation de sauts de l'electron non apparie d'un macrocycle a l'autre a une frequence voisine de 1 mhz. Mise en evidence de la possibilite de formation de deux systemes cristallins (empilement de chaines ou de plans paralleles) et de leur caractere 1d ou 2d au moyen du modele de richards. La susceptibilite du systeme mesomorphe indique un desordre magnetique comparable a celui de la phase liquide; la conductivite est celle des systemes desordonnes. Les cristaux solvates sont des semiconducteurs moleculaires intrinseques
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Chen, Sui-Pin. "Semiclassical Approach to Studying Spin-dependent Electron Transport: Effective Mean-free-path Model". 2004. http://www.cetd.com.tw/ec/thesisdetail.aspx?etdun=U0001-2807200422065000.

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Książki na temat "Free Electron Model Calculations"

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Hierarchic electrodynamics and free electron lasers: Concepts, calculations, and practical applications. Boca Raton, FL: Taylor & Francis, 2011.

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1938-, Kumar Vijay, Andersen O. K, Mookerjee Abhijit 1946- i Working Group on "Disordered Alloys" (1992 : ICTP, Trieste, Italy), red. Lectures on Methods of electronic structure calculations: Proceedings of the Miniworkshop on "Methods of Electronic Structure Calculations" and Working Group on "Disordered Alloys" : ICTP, Trieste, Italy, 10 August-4 September 1992. Singapore: World Scientific, 1994.

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Dyall, Kenneth G., i Knut Faegri. Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.001.0001.

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This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
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Kulish, Victor. Hierarchic Electrodynamics and Free Electron Lasers: Concepts, Calculations, and Practical Applications. Taylor & Francis Group, 2013.

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Kulish, Victor V. Hierarchic Electrodynamics and Free Electron Lasers: Concepts, Calculations, and Practical Applications. Taylor & Francis Group, 2018.

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Kulish, Victor V. Hierarchic Electrodynamics and Free Electron Lasers: Concepts, Calculations, and Practical Applications. Taylor & Francis Group, 2017.

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Kulish, Victor V. Hierarchic Electrodynamics and Free Electron Lasers: Concepts, Calculations, and Practical Applications. Taylor & Francis Group, 2018.

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Kulish, Victor V. Hierarchic Electrodynamics and Free Electron Lasers: Concepts, Calculations, and Practical Applications. Taylor & Francis Group, 2018.

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Kulish, Victor V. Hierarchic Electrodynamics and Free Electron Lasers: Concepts, Calculations, and Practical Applications. Taylor & Francis Group, 2018.

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Solymar, L., D. Walsh i R. R. A. Syms. The free electron theory of metals. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198829942.003.0006.

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The model of the free electron theory is presented. The density of states and the Fermi–Dirac distribution function are discussed, leading to the specific heat of the electrons, the work function, thermionic emission, and the Schottky effects. As examples of applications the field-emission microscope and quartz–halogen lamps are discussed. The photoelectric effect and the energy diagrams relating to the junction between two metals are also discussed.
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Części książek na temat "Free Electron Model Calculations"

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Ostaszewska-Liżewska, Anna, i Jan Klimaszewski. "Finite Element Method Based Toolchain for Simulation of Proximity Estimation Using Electronic Skin". W Digital Interaction and Machine Intelligence, 250–59. Cham: Springer Nature Switzerland, 2023. http://dx.doi.org/10.1007/978-3-031-37649-8_25.

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AbstractThe emergence of new areas of human-robot cooperation creates the need to ensure human safety in this regard. Therefore, there is a need to develop new sensors to detect the presence of a human in the vicinity of a robot. One such sensor is an electronic skin (e-skin). Manufacturing and testing new e-skin prototypes is labor-intensive. This paper presents a software toolchain developed to simulate the operation of an e-skin used to detect human proximity. The toolchain is based on the finite element method and has been developed exclusively with free and open-source software. The presented toolchain makes it possible to test e-skin modifications without the need for a physical prototype and significantly reduces implementation costs. The developed solution is multi-platform and allows parallel and multi-threaded calculations conducted on multiple machines simultaneously. This paper presents modeling results obtained for a simplified e-skin sensor, which are consistent with experimental results on the actual model.
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Chambers, R. G. "The Free-Electron Model". W Electronics in Metals and Semiconductors, 1–15. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-0423-1_1.

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Jensen, William B. "The Free-Electron Model". W ACS Symposium Series, 117–37. Washington, DC: American Chemical Society, 2013. http://dx.doi.org/10.1021/bk-2013-1122.ch004.

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Vonsovsky, Serghey V., i Mikhail I. Katsnelson. "Simple Metals: The Free Electron-Gas Model". W Springer Series in Solid-State Sciences, 157–244. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-642-50164-7_3.

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Baron, Alfred Q. R. "High-Resolution Inelastic X-Ray Scattering II: Scattering Theory, Harmonic Phonons, and Calculations". W Synchrotron Light Sources and Free-Electron Lasers, 1–32. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-04507-8_52-1.

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Baron, Alfred Q. R. "High-Resolution Inelastic X-Ray Scattering II: Scattering Theory, Harmonic Phonons, and Calculations". W Synchrotron Light Sources and Free-Electron Lasers, 1721–57. Cham: Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-14394-1_52.

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Baron, Alfred Q. R. "High-Resolution Inelastic X-Ray Scattering Part II: Scattering Theory, Harmonic Phonons, and Calculations". W Synchrotron Light Sources and Free-Electron Lasers, 1–38. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-04507-8_52-2.

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Baron, Alfred Q. R. "High-Resolution Inelastic X-Ray Scattering Part II: Scattering Theory, Harmonic Phonons, and Calculations". W Synchrotron Light Sources and Free-Electron Lasers, 2213–50. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-23201-6_52.

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Gianturco, F. A., i S. Scialla. "A Parameter-Free Theoretical Model for Low-Energy Electron Scattering from Polyatomic Molecules". W Nonequilibrium Processes in Partially Ionized Gases, 323–32. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-3780-9_20.

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Schulte-Frohlinde, D., i K. Hildenbrand. "Electron Spin Resonance Studies of the Reactions of • OH and SO 4 •- Radicals with DNA, Polynucleotides and Single Base Model Compounds". W Free Radicals in Synthesis and Biology, 335–59. Dordrecht: Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-0897-0_26.

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Streszczenia konferencji na temat "Free Electron Model Calculations"

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Amouroux, Jacques, Sergey V. Dresvin, Shi Nguen-Kuok i A. V. Krylov. "CALCULATIONS OF A FREE-BURNING ELECTRIC ARC BY NON-EQUILIBRIUM MODEL". W Progress in Plasma Processing of Materials, 2001. Connecticut: Begellhouse, 2023. http://dx.doi.org/10.1615/itppc-2000.370.

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Constantinescu, R. C., H. G. Muller, J. M. Schins, P. Agostini, G. Grillon, P. Breger, A. Mysyrowicz i A. Antonetti. "Laser-Assisted Auger decay as transitions between strongly coupled continua". W High Resolution Fourier Transform Spectroscopy. Washington, D.C.: Optica Publishing Group, 1994. http://dx.doi.org/10.1364/hrfts.1994.pd5.

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Experimental data on Laser-Assisted Auger Decay that were obtained recently (and presented at this conference) are compared with Quantum mechanical calculations on a model system featuring free-free transitions. The model treats the initial Auger decay process as unaffected by the laser, and treats the final continuum states as those of a free electron, with a strong, non-perturbative coupling between various continua due to the laser. Both approximations are expected to be very good in the LAAD case, and indeed there is a very good correspondence between theory and experiment.
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Fedorov, M. V., i J. Peatross. "Strong-Field Dipole Emission of an Ionized Electron in the Vicinity of a Coulomb Potential". W High Resolution Fourier Transform Spectroscopy. Washington, D.C.: Optica Publishing Group, 1994. http://dx.doi.org/10.1364/hrfts.1994.mc9.

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We have calculated three-dimensionally in the first Born approximation the interaction with a Coulomb potential of an electronic wave packet oscillating in a strong field. The initial wave packet was chosen to be a Gaussian with a 1/e2 probability-density radius of ro = 1.92ao (ao=Borh radius) which has an overlap of 98% with the hydrogen 1s state. The wave packet was expanded in terms of the Volkov states, and in the zeroth-order approximation it was considered to become suddenly free of the Coulomb potential, evolving in the strong oscillating electric field. The first-order correction to the electron motion was evaluated based on a perturbative treatment of the interaction with the Coulomb potential. Implicit in the calculation are the assumptions of the barrier-suppression ionization (BSI) model1 and the wave-packet-spreading photoionization model.2 The conditions for applicability of this approach are examined.
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Jiang, Lan, i Hai-Lung Tsai. "Materials Removals During Femtosecond Laser Non-Thermal Ablation of Dielectrics". W ASME 2006 International Mechanical Engineering Congress and Exposition. ASMEDC, 2006. http://dx.doi.org/10.1115/imece2006-15624.

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It remains a big challenge to theoretically predict the material removals mechanism in femtosecond laser ablation. To bypass this unresolved problem, many calculations of femtosecond laser ablation of non-metals have been based on free electron density distribution without the actual consideration of the phase change mechanism. However, this widely-used key assumption needs further theoretical and experimental confirmations. By combining the plasma model and improved two-temperature model developed by the authors, this study focuses on investigating ablation threshold fluence, depth, and shape during femtosecond laser ablation of dielectrics through non-thermal processes (the Coulomb explosion and electrostatic ablation). The predicted ablation depths and shapes in fused silica, by using 1) the plasma model only and 2) the plasma model plus the two-temperature equation, are both in agreement with published experimental data. The widely-used assumptions for threshold fluence, ablation depth, and shape in the plasma model based on free electron density are validated by the comparison study and experimental data.
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Janz, S., H. M. Van Driel i John E. Sipe. "Origin of anisotropic second harmonic generation in elemental metals". W OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1987. http://dx.doi.org/10.1364/oam.1987.wr4.

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The optical second harmonic (SH) response of single-crystal cubic metals, Al and Cu, have been investigated theoretically and experimentally. Experimentally, we have observed SH generation from (111) and (100) surfaces in air using linearly polarized nanosecond pulses with wavelengths of 1.06, 0.68, and 0.63 µm. The SH generation efficiency was found to exhibit strong anisotropy as a crystal is rotated about its surface normal. These results together with the experimental results of Tom and Aumiller1 on (111) Cu indicate that, whereas the free electron contribution dominates the linear optical properties, interband effects must dominate the nonlinear optical properties. We investigated this conjecture theoretically in the case of Al by calculating the SH susceptibility tensor from a simple pseudopotential model2 for the band structure. The calculations indicate that the anisotropic part of the tensor is due to interband effects only and that the interband contribution to the tensor is as large as or larger than the conduction electron response at optical frequencies.
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Choa, F. S., i P. L. Liu. "k-Ratio improvement by a sharp p-n junction". W OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1988. http://dx.doi.org/10.1364/oam.1988.thaa5.

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A large difference in the ionization rates for electrons and holes is essential for a low-noise avalanche photodiode (APD). Enhancement of electron impact ionization in a heterojunction superlattice has been experimentally demonstrated since 1982. However, the trapped carriers in heterostructures can occasionally contribute to impact ionization, and charging or discharging delay, therefore, degrades the originally expected performance. We propose to use a sharp p-n junction to improve the k-ratio. Such a scheme can be applied to both the heterojunction and homojunction and is free of the miscibility problem and trapping effect. The length of the sharp p-n junction is much shorter than its carrier energy relaxation mean free path. Impact ionization happens in the region right after the junction. Because the carrier distribution function is a nonlinear function of energy, an equal amount of injection level from the junction affects electrons and holes differently when their ionization thresholds are different. Calculations based on a lucky-drift model1 show that the k-ratio improvement increases with the height of the injection level and becomes extremely significant when the level approaches the lower one of the thresholds.
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Liu, Fengshan, Min Yang, David R. Snelling i Gregory J. Smallwood. "Numerical Calculations of Heat Conduction Between Soot Aggregates and the Surrounding Gas in the Free-Molecular Regime Using the DSMC Method". W ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems. ASMEDC, 2005. http://dx.doi.org/10.1115/ht2005-72433.

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Numerical calculations were conducted to calculate the heat conduction rate between soot (carbon) aggregates of different sizes and the surrounding gas in the free-molecular regime using the direct simulation Monte Carlo method. This method is based on simulation of the trajectories of individual molecules and calculation of the heat transfer at each of the molecule/molecule collisions and the molecule/particle collisions. Soot aggregates of known fractal dimension and pre-factor are first numerically generated using a cluster-cluster aggregation algorithm. Effect of incomplete thermal accommodation was accounted for by employing the Maxwell gas-surface interaction model. Gas collisions were treated using the simple hard sphere model. Numerical results were obtained for aggregate sizes between 10 and 228 primary particles and the thermal accommodation coefficient between 0.1 and 1. A simple scaling for the heat transfer equivalent sphere diameter was also presented for incorporation into a laser-induced incandescence model.
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Gott, Kevin, Anil Kulkarni i Jogender Singh. "A Comparison of Continuum, DSMC and Free Molecular Modeling Techniques for Physical Vapor Deposition". W ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-66433.

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Advanced Physical Vapor Deposition (PVD) techniques are available that produce thin-film coatings with adaptive nano-structure and nano-chemistry. However, such components are manufactured through trial-and-error methods or in repeated small increments due to a lack of adequate knowledge of the underlying physics. Successful computational modeling of PVD technologies would allow coatings to be designed before fabrication, substantially improving manufacturing potential and efficiency. Previous PVD modeling efforts have utilized three different physical models depending on the expected manufacturing pressure: continuum mechanics for high pressure flows, Direct Simulation Monte Carlo (DSMC) modeling for intermediate pressure flows or free-molecular (FM) dynamics for low pressure flows. However, preliminary calculations of the evaporation process have shown that a multi-physics fluidic solver that includes all three models may be required to accurately simulate PVD coating processes. This is due to the high vacuum and intermolecular forces present in vapor metals which cause a dense continuum region to form immediately after evaporation and expands to a rarefied region before depositing on the target surface. This paper seeks to understand the effect flow regime selection has on the predicted deposition profile of PVD processes. The model is based on experiments performed at the Electron-Beam PVD (EB-PVD) laboratory at the Applied Research Lab at Penn State. CFD, DSMC and FM models are separately used to simulate a coating process and the deposition profiles are compared. The mass deposition rates and overall flow fields of each model are compared to determine if the underlying physics significantly alter the predicted coating profile. Conclusions are drawn on the appropriate selection of fluid physics for future PVD simulations.
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Motalab, Mohammad, Munshi Basit, Jeffrey C. Suhling i Pradeep Lall. "A Revised Anand Constitutive Model for Lead Free Solder That Includes Aging Effects". W ASME 2013 International Technical Conference and Exhibition on Packaging and Integration of Electronic and Photonic Microsystems. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/ipack2013-73232.

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Traditional finite element based predictions for solder joint reliability during thermal cycling accelerated life testing are based on solder constitutive equations (e.g. Anand viscoplastic model) and failure models (e.g. energy dissipation per cycle model) that do not evolve with material aging. Thus, there will be significant errors in the calculations with lead free SAC alloys that illustrate dramatic aging phenomena. In this study, we have developed a revised set of Anand viscoplastic stress-strain relations for solder that include material parameters that evolve with the thermal history of the solder material. The effects of aging on the nine Anand model parameters have been examined by performing stress-strain tests on SAC305 samples that were aged for various durations (0–6 months) at temperature of 100 C. The stress-strain data were measured at three strain rates (.001, .0001, and .00001 1/sec) and five temperatures (25, 50, 75, 100, and 125 C). The mechanical tests have been performed using both water quenched (WQ) and reflowed (RF) samples (two unique specimen microstructures). In the case of the water quenched samples, there is rapid microstructural transitioning during the brief time that occurs between placing molten solder into the glass tubes and immersing the tubes in water bath. On the other hand, the reflowed samples are first cooled by water quenching, and then sent through a reflow oven to re-melt the solder in the tubes and subject them to a desired temperature profile matching that used in PCB assembly. As expected, the observed mechanical properties of water quenched samples were better (higher in magnitude) than the corresponding mechanical properties of the reflowed samples. Although the differences in elastic modulus between the water quenched and reflowed samples are small, significant differences are present for the yield and ultimate tensile stresses (for each aging condition). For both the water quenched and reflowed specimens, significant degradation of the mechanical properties has been observed with aging. Using the measured stress-strain and creep data, mathematical expressions have been developed for the evolution of the Anand model parameter with aging time. Our results show that 2 of the 9 constants remain essentially constant during aging, while the other 7 show large changes (30–70%) with up to 6 months of aging. The revised Anand constitutive equations for solder with aging effects have also been incorporated into commercial finite element codes (ANSYS and ABAQUS).
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Carman, R. J., G. P. Hogan i C. E. Webb. "Plasma kinetics issues during the excitation phase in an elemental copper vapour laser: influence of the “phantom current” on the formation of laser output." W The European Conference on Lasers and Electro-Optics. Washington, D.C.: Optica Publishing Group, 1998. http://dx.doi.org/10.1364/cleo_europe.1998.cthh12.

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Experimental studies of the excitation phase in an elemental copper vapour laser immediately before the establishment of lasing action at 510.6nm and 578.2nm have shown that the discharge current can reach 60% of the peak value before any measurable excitation of the discharge plasma is observed [1]. This “phantom current” is observed typically 50-70ns before the appearance of spontaneous emission from Cu I states, and changes in atomic population densities in Cu I, as measured by spatially and time resolved hook spectroscopy. It has been proposed that the phantom current coincides with the acceleration phase of free-electrons remaining from the previous excitation pulse whose energies remain below the threshold for inelastic collisions [1]. However, a number of issues relating to the phenomenon remain unclear. For example, it is not known whether there is any significant energy deposition into the plasma during this period and whether this affects subsequent lasing action and overall efficiency of the laser. To provide further insight, a detailed computer model [2] has been used to simulate the plasma kinetics and lasing behaviour during the excitation phase of the discharge. The calculations have been carried out over multiple excitation/afterglow cycles to yield fully self-consistent results and accurately reproduce the pre-pulse plasma conditions. Results from the model will be compared with experimental data for I-V characteristics, radially and time resolved hook population densities for selected Cu I states, electron densities, and laser pulse intensities. Results from the model indicate that the phantom current can indeed be attributed to the acceleration and drift of the pre-pulse electrons which occurs as the electron temperature is raised to ~2-3eV corresponding to the threshold energies required for excitation of Cu states. The phantom current also coincides with a local minimum of the plasma resistivity which occurs as a result of the complex interplay between the electron temperature and the overall electron-heavy particle collision frequency. Under conditions where the phantom current is less important (ie. reduced pre­pulse electron density), the model suggests that laser pulse energies should increase, although this effect appears to be unrelated to power deposition issues during the period of the phantom current.
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Raporty organizacyjne na temat "Free Electron Model Calculations"

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Zhang, X. G., i W. H. Butler. Calculation of electrical conductivity and giant magnetoresistance within the free electron model. Office of Scientific and Technical Information (OSTI), grudzień 1995. http://dx.doi.org/10.2172/195732.

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Hayes, John C. Electron and Ion Conductivity Calculations using the Model of Lee and More. Office of Scientific and Technical Information (OSTI), wrzesień 2016. http://dx.doi.org/10.2172/1331440.

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Yao, Yongxin. Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation. Office of Scientific and Technical Information (OSTI), styczeń 2009. http://dx.doi.org/10.2172/972073.

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