CAJ | 학술논문

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。
본문중，아문용신적정격반연방법획득료계렬원자간상호작용세；용정격반연방법개진EAM （Embedded Atom Method，감입원자방법）세，병대정격반연EAM세화다중정격반연EAM세진행료탐색，대Ni-Al、Fe-Al、Co-Al、Ti-Al등이원합금적역학급열역학성질진행료원자급모의계산。아문채용정격반연방법획득층상재료적층간세，중점대석묵희재료진행료연구。동시，아문용제삼류정격반연방법획득각충금속/화합물계면원자상호작용세병진행료계렬성응용，병이용정격반연대세재금속간화합물중진행응용탁전，대중요적희토화아계금속간화합물적결구화열역학성질진행료원자급모의계산。저대함유무서자정격결구체계적처리제공료신적방법。
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.