Valence-dependent analytic bond-order potential for transition metals

被引：78

作者：

Drautz, Ralf ^{[1
]}

Pettifor, D. G. ^{[1
]}

机构：

[1] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

PHYSICAL REVIEW B | 2006年 / 74卷 / 17期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1103/PhysRevB.74.174117

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An analytic interatomic bond-order potential is derived that depends explicitly on the valence of the transition-metal element. It generalizes the second-moment Finnis-Sinclair and fourth-moment Carlsson potentials to include higher moments. We find that the sixth-moment approximation predicts not only the structural trend from hcp -> bcc -> hcp -> fcc that is observed across the nonmagnetic 4d and 5d transition-metal series, but also the different ferromagnetic moments of the bcc, fcc, and hcp phases of the 3d transition-metal iron. An analytic expression for the force is obtained and proved to converge to the Hellmann-Feynman force as higher moments are included.

引用

页数：14