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孙久勋, Sun Jiuxun
INSTITUTE OF PHYSICS PUBLISHING JOUARNAL OF PHYSICS: CONDENSED MATTER J, Phys. : Condens. Matter 17(2005)L103-L111,-0001,():
-1年11月30日
In this letter, it is pointed out that an ideal universal equation of state (EOS) of solids should have four merits. The EOS corresponding to the generalized Lennard-Jones (GLJ) potential is derived. It is pointed out that the GLJ EOS is not volume analytic, as the exponents contained in the potential function take arbitrary values. On making the exponents satisfy a relationship, the GLJ EOS becomes volume analytic with two parameters (mGLJ EOS), and has all four merits. By applying six EOSs in investigating 50 materials, it is shown that the mGLJ EOS gives the best results.
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孙久勋, Jiuxun Sun
Chemical Physics 302(2004)203-215,-0001,():
-1年11月30日
The analytic equations of state for the double Yukawa fluids with (GHCDY) and without (SDY) hard-core repulsion have been derived based on the Barker–Henderson and Ross perturbation theories, respectively, and the analytic expression of HS-RDF previously developed. The comparison of the numerical results with computer simulation data shows that the GHCDY potential should be divided into three types in terms of the values of parameters in GHCDY potential function. The first type is hard-core plus pure attraction. Second type is hard-core plus small part soft-repulsion and attraction. Third type is hard-core plus large part softrepulsion and attraction. The BH theory is applicable to first and second types but not to third type. The simple fluid is one of the most important prototypes of GHCDY fluid, and it belongs to second type. The charged protein molecules is another one, it belongs to third type. The GHCDY potential being appropriate to charged protein molecules is very similar to the SDY potential, and its thermodynamic properties can be alternatively described by using the Ross variational perturbation theory. © 2004 Elsevier B. V. All rights reserved.
Equation of state, Thermodynamic quantities, Perturbation theory, Analyticity
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【期刊论文】Two universal equations of state for solids satisfying the limiting condition at high pressure
孙久勋, Sun Jiuxun, Wu Qiang, Cai Lingcang, Jing Fuqian
Journal of Physics and Chemistry of Solids 66(2005)773-782,-0001,():
-1年11月30日
In this paper it is shown that the relationship of bulk modulus with pressure, BZf (P), should be linear both at low and high-pressure limiting conditions. Because most of present equations of state (EOS) for solids cannot satisfy such linear relationship at high pressure, a new function f (P) is proposed to satisfy the linearity. By integrating the bulk modulus, an EOS with three parameters and satisfying the quantum-statistics limitation is derived. It is shown that the EOS can be reduced to two-parameter EOS approximately satisfying the limiting condition. By applying the two EOSs and other three typical EOSs to 50 materials, it is concluded that for materials at low and middle-pressure regimes, the limiting condition does not operate, the Baonza EOS gives the best results, but it cannot provide analytic expression for cohesive energy. The Vinet and our second EOSs are slightly inferior, both EOSs can provide analytic expression for cohesive energy, and for materials at highpressure regimes our second EOS gives the best results. The Holzapfel and our first EOSs give the worst results, although they strictly satisfy the limiting condition. For practical applications, the limiting condition is not important because it only operates as V→0. © 2004 Elsevier Ltd. All rights reserved.
C., High pressure, D., Equations-of-state, D., Thermodynamic properties
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【期刊论文】Two universal equations of state for solids satisfying the limiting condition at high pressure
孙久勋, Sun Jiuxun, Wu Qiang, Cai Lingcang, Jing Fuqian
Journal of Physics and Chemistry of Solids 66(2005)773-782,-0001,():
-1年11月30日
In this paper it is shown that the relationship of bulk modulus with pressure, BZf (P), should be linear both at low and high-pressure limiting conditions. Because most of present equations of state (EOS) for solids cannot satisfy such linear relationship at high pressure, a new function f (P) is proposed to satisfy the linearity. By integrating the bulk modulus, an EOS with three parameters and satisfying the quantum-statistics limitation is derived. It is shown that the EOS can be reduced to two-parameter EOS approximately satisfying the limiting condition. By applying the two EOSs and other three typical EOSs to 50 materials, it is concluded that for materials at low and middle-pressure regimes, the limiting condition does not operate, the Baonza EOS gives the best results, but it cannot provide analytic expression for cohesive energy. The Vinet and our second EOSs are slightly inferior, both EOSs can provide analytic expression for cohesive energy, and for materials at highpressure regimes our second EOS gives the best results. The Holzapfel and our first EOSs give the worst results, although they strictly satisfy the limiting condition. For practical applications, the limiting condition is not important because it only operates as V→0. © 2004 Elsevier Ltd. All rights reserved.
C., High pressure, D., Equations-of-state, D., Thermodynamic properties
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【期刊论文】Quantum corrected cell model for an anharmonic generalized Lennard-Jones solid
孙久勋, Sun Jiuxin, Yang Hongchun, Wu Qiang, Cai Lingcang
Journal of Physics and Chemistry of Solids 63(2002)113-117,-0001,():
-1年11月30日
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, it was disposed by using a classical approximation. The universal formalism is applied to the generalized Lennard-Jones solid. The comparison shows that the results with and without anharmonic effect are in agreement with cach 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 on other potentials to develop practical molecular thermodynamic equations of state for solids.
A., Elements, D., Thermodynamic properties
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