Analytic equation of state for generalized Lennard-Jones solid including lowest-order anharmonic and correlation corrections

Citation
Jx. Sun et al., Analytic equation of state for generalized Lennard-Jones solid including lowest-order anharmonic and correlation corrections, CHIN PHYS, 9(12), 2000, pp. 927-933
Citations number
21
Categorie Soggetti
Physics
Journal title
CHINESE PHYSICS
ISSN journal
10091963 → ACNP
Volume
9
Issue
12
Year of publication
2000
Pages
927 - 933
Database
ISI
SICI code
1009-1963(200012)9:12<927:AEOSFG>2.0.ZU;2-C
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 c orrelation effect taken into account. Combining a method of summing over la ttice sites, the analytic equation of state for generalized Lennard-Jones s olid is derived. The calculations show that the agreement between theory an d computer simulation is quite good and is significantly improved as compar ed with the numerical results in literature. The comparison of different ef fects shows the theory including all neighbors but only considering the low est anharmonic and correlation effects may be a good and convenient approxi mation for practical solids. The approximation can be easily extended to th e quantum case and other generalized potentials.