Interatomic potentials of the binary transition metal systems and some applications in materials physics

摘要

The present article focuses on a discussion concerning the concept, method and detailed construction procedure of seven interatomic potentials currently available for fcc, bcc and hcp transition metals and their binary alloys. The potentials include the embedded atom method potential and its modified version, in which the cross-potential takes a three-parameter linear function, the second-moment approximation of tight-binding potential and its smoothed version, in which a truncation function is incorporated to improve the performance, the Finnis-Sinclair potential and its extended version, in which the atomic interaction is strengthened, and the recently proposed long-range empirical potential. Meanwhile, an important method, i.e. ab initio assisted construction of interatomic potentials, is introduced and the method is necessary whenever the physical data are lacking in fitting potentials. Moreover, applications of some twenty constructed potentials for studying materials science related issues are presented, such as the structural phase transitions, characteristics of metastable alloys, atomic structure of metallic glasses, and solid-state interfacial reaction/amorphization.