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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 use a new lattice inversion method to obtain the potential of a series of interatomic interactions. We improve the EAM (Embedded Atom Method) potential by using the lattice inversion method and inverse the EAM potential and multiple Lattice inversion EAM potential exploration carried out on the Ni-Al, Fe-Al, Co-Al, Ti-Al and other binary alloys mechanical and thermodynamic properties of the atomic simulation. We use the lattice inversion method to obtain the interlayer potential of the layered materials, focusing on the graphene materials were studied. At the same time, we use the third type of lattice inversion method to obtain various metal / compound interface atomic potential and a series of applications, and the use of lattice inversion on the potential in intermetallic compounds for application and development, the important The structure and thermodynamic properties of rare earth and actinide intermetallic compounds were calculated by atomic scale. This provides a new approach to the processing of disordered daughter lattice structures.