中国物理B ›› 2000, Vol. 9 ›› Issue (12): 927-933.doi: 10.1088/1009-1963/9/12/009
• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇 下一篇
孙久勋1, 蔡灵仓2, 吴强2, 经福谦2
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
摘要: 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.
中图分类号: (General theory of equations of state and phase equilibria)