PHASE-DIAGRAM FOR THE INVERSE 6TH-POWER POTENTIAL SYSTEM FROM MOLECULAR-DYNAMICS COMPUTER-SIMULATION

被引：70

作者：

LAIRD, BB ^{[1
]}

HAYMET, ADJ ^{[1
]}

机构：

[1] UNIV SYDNEY,DEPT PHYS & THEORET CHEM,SYDNEY,NSW 2006,AUSTRALIA

来源：

MOLECULAR PHYSICS | 1992年 / 75卷 / 01期

关键词：

D O I：

10.1080/00268979200100071

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The phase diagram for the inverse sixth power potential is calculated via molecular dynamics computer simulation. Free energies are evaluated by thermodynamic integration. The crystal phase at freezing is determined to be body centred cubic (bcc). The region of stability of this phase is, however, relatively narrow and the system undergoes a bcc-fcc transition at densities only slightly higher than the freezing point. Finite size effects in the simulation are examined. A new extension of the lattice-coupling method for calculating crystal free energies is presented, in order to avoid a singularity in the scheme.

引用

页码：71 / 80

页数：10

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