BOND ORDER POTENTIALS - A STUDY OF S-VALENT AND SP-VALENT SYSTEMS

被引：23

作者：

ALINAGHIAN, P

GUMBSCH, P

SKINNER, AJ

PETTIFOR, DG

机构：

[1] USN, RES LAB, COMPLEX SYST THEORY BRANCH, WASHINGTON, DC 20375 USA

[2] UNIV OXFORD, DEPT MAT, OXFORD OX1 3PH, ENGLAND

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1993年 / 5卷 / 32期

关键词：

D O I：

10.1088/0953-8984/5/32/010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The relative structural stability of s- and sp-valent systems is examined within the fourth-moment approximation to the recently derived tight binding bond order potentials. At this low level of approximation we find that the application of a sum rule constraint to the choice of terminator is necessary to get good results. In particular, the competition between graphite, diamond and simple cubic sp-valent lattices is modelled well by the new angularly dependent bond order potentials.

引用

页码：5795 / 5810

页数：16

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