Quasiharmonic lattice-dynamics and molecular-dynamics calculations for the Lennard-Jones solids

被引：32

作者：

Della Valle, RG ^{[1
]}

Venuti, E ^{[1
]}

机构：

[1] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.58.206

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present molecular-dynamics (MD), quasiharmonic lattice-dynamics (QHLD), and energy-minimization calculations for the crystal structure of Ne, Ar, Kr, and Xe as a function of pressure and temperature. Lennard-Jones parameters are obtained for Ne, Kr, and Xe to reproduce the experimental pressure dependence of the density. We employ a simple method that combines results of QHLD and MD calculations to achieve densities in good agreement with experiment from 0 K to melting. Melting is discussed in connection with intrinsic instability of the solid as given by the QHLD approximation. [S0163-1829(98)02825-2].

引用

页码：206 / 212

页数：7

共 37 条

[1]

Allen M. P., 1987, Computer Simulation of Liquids, DOI DOI 10.1093/OSO/9780198803195.001.0001

[2] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].