ANALYTIC EQUATION OF STATE FOR GENERALIZED LENNARD-JONES SOLID INCLUDING LOWEST-ORDER ANHARMONIC AND CORRELATION CORRECTIONS
Sun Jiu-xun (孙久勋)a, Cai Ling-cang (蔡灵仓)b, Wu Qiang (吴强)b, Jing Fu-qian (经福谦)b
a Department of Applied Physics, University of Electronic Science and Technology, Chengdu 610054, China; b Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, Mianyang 730000, China
Abstract Based on the cell model, the general formula for the free energy of solids is derived analytically with the lowest order anharmonic modification and correlation effect taken into account. Combining a method of summing over lattice sites, the analytic equation of state for generalized Lennard-Jones solid is derived. The calculations show that the agreement between theory and computer simulation is quite good and is significantly improved as compared with the numerical results in literature. The comparison of different effects shows the theory including all neighbors but only considering the lowest anharmonic and correlation effects may be a good and convenient approximation for practical solids. The approximation can be easily extended to the quantum case and other generalized potentials.
Received: 24 June 2000
Accepted manuscript online:
PACS:
64.10.+h
(General theory of equations of state and phase equilibria)
Fund: This work was supported by the Science Foundation outer of the China Academy of Engineering Physics under Grant No. 99010102.
Cite this article:
Sun Jiu-xun (孙久勋), Cai Ling-cang (蔡灵仓), Wu Qiang (吴强), Jing Fu-qian (经福谦) ANALYTIC EQUATION OF STATE FOR GENERALIZED LENNARD-JONES SOLID INCLUDING LOWEST-ORDER ANHARMONIC AND CORRELATION CORRECTIONS 2000 Chinese Physics 9 927
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