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Chinese Physics, 2000, Vol. 9(12): 927-933    DOI: 10.1088/1009-1963/9/12/009
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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.
Keywords:  anharmonicity      correlation effect      equation of state      generalized Lennard-Jones system  
Received:  24 June 2000      Accepted manuscript online: 
PACS:  64.10.+h (General theory of equations of state and phase equilibria)  
  65.40.G- (Other thermodynamical quantities)  
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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