获取复杂材料原子间作用势的新方法及对金属间化合物研究的应用

New Methods for Acquiring Interatomic Potentials of Complex Material and the Applications to Study of Intermetallic Compounds

本文中,我们用新的晶格反演方法获得了系列原子间相互作用势;用晶格反演方法改进EAM(Embedded Atom Method,嵌入原子方法)势,并对晶格反演EAM势和多重晶格反演EAM势进行了探索,对Ni-Al、Fe-Al、Co-Al、Ti-Al等二元合金的力学及热力学性质进行了原子级模拟计算。我们采用晶格反演方法获得层状材料的层间势,重点对石墨烯材料进行了研究。同时,我们用第三类晶格反演方法获得各种金属/化合物界面原子相互作用势并进行了系列性应用,并利用晶格反演对势在金属间化合物中进行应用拓展,对重要的稀土和锕系金属间化合物的结构和热力学性质进行了原子级模拟计算。这对含有无序子晶格结构体系的处理提供了新的方法。

In this paper, we acquired series of interatomic potentials by new lattice inversion methods, improved EAM（Embedded Atom Method） potentials by the lattice inversion methods, and some progresses have been made in lattice inversion EAM and multiple lattice inversion EAM. We carried out atomistic simulations on the structure and thermodynamic properties of Ni-Al, Fe-Al, Co-Al, Ti-Al binary alloys. We acquired the interlayer potentials for interlayer materials by lattice inversion method, and mainly studied graphite materials. Meanwhile, using the third type inversion method, we acquired the interfacial potentials of various metal/compound interfaces and performed series of applications, and extended to study intermetallic compounds by lattice inversion pair potentials, atomistic simulations on the structure and thermodynamic properties of important rare-earth and actinide compounds were caryied out. This provide new methods to deal with the compounds containing disordered sub-lattice structure.