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Titolo:
Quantum corrected cell model for an anharmonic generalized Lennard-Jones solid
Autore:
Sun, JX; Yang, HC; Qiang, W; Cai, LC;
Indirizzi:
Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China Univ Elect Sci & Technol China Chengdu Peoples R China 610054 es R China SW Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China SW Inst Fluid Phys Mianyang Peoples R China 621900 1900, Peoples R China
Titolo Testata:
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
fascicolo: 1, volume: 63, anno: 2002,
pagine: 113 - 117
SICI:
0022-3697(200201)63:1<113:QCCMFA>2.0.ZU;2-5
Fonte:
ISI
Lingua:
ENG
Soggetto:
UNIVERSAL FEATURES; EQUATION; STATE; ENERGY; METALS;
Keywords:
elements; thermodynamic properties;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
26
Recensione:
Indirizzi per estratti:
Indirizzo: Sun, JX Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China Univ Elect Sci & Technol China Chengdu Peoples R China 610054 na
Citazione:
J.X. Sun et al., "Quantum corrected cell model for an anharmonic generalized Lennard-Jones solid", J PHYS CH S, 63(1), 2002, pp. 113-117

Abstract

A simple method is proposed to dispose the quantum effect and anharmonic effect at the same time. Considering the quantum effect is remarkable only at low temperature, and tends to zero at high temperature, the potential energy of an atom is expanded harmonically to consider the quantum effect of solids within the harmonic oscillator framework. The anharmonic effect is remarkable only at high temperature, and tends to zero at low temperature, itwas disposed by using a classical approximation, The universal formalism is applied to the generalized Lennard-Jones solid. The comparison shows thatthe results with and without anharmonic effect are in agreement with each other at some low temperature, to which the Einstein model is applicable. The results without anharmonic effect become divergent at slightly higher temperatures; however, the results including anharmonic effect are in good agreement with the experimental data of solid xenon, The method proposed in this paper can be extended to other potentials to develop practical molecular thermodynamic equations of state for solids. (C) 2001 Elsevier Science Ltd. All rights reserved.

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Documento generato il 10/04/20 alle ore 14:32:31