BONDING AND STRUCTURE OF INTERMETALLICS - A NEW BOND ORDER POTENTIAL

被引:102
作者
PETTIFOR, DG
AOKI, M
机构
来源
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 1991年 / 334卷 / 1635期
关键词
D O I
10.1098/rsta.1991.0024
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Intermetallics such as the transition metal aluminides present theorists with a challenge since bonding is not well described by currently available pair of embedded atom potentials. We show that a new angularly dependent, many-body potential for the bond order has all the necessary ingredients for an adequate description. In particular, by linearizing the moment-recursion coefficient relations, a cluster expansion is derived which is applicable to any lattice and chemical ordering and which allows a derivation of the earlier ring ansatz. It can account for both the negative Cauchy pressure of cubic metals and the oscillatory behaviour across the transition metal aluminide series of the three-body cluster interaction PHI-3.
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页码:439 / 449
页数:11
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