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
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
收藏
页码:5795 / 5810
页数:16
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