Construction of embedded-atom-method interatomic potentials for alkaline metals (Li,Na,and K) by lattice inversion  

作　　者：袁晓俭 陈难先 申江 

机构地区：[1]Institute for Applied Physics,University of Science and Technology Beijing [2]Department of Physics,Tsinghua University

出　　处：《Chinese Physics B》2012年第5期167-178,共12页中国物理B（英文版）

基　　金：Project supported by the National Basic Research Program of China (Grant No. 2011CB606401)

摘　　要：The lattice-inversion embedded-atom-method interatomic potential developed previously by us is extended to alkaline metals including Li,Na,and K.It is found that considering interatomic interactions between neighboring atoms of an appropriate distance is a matter of great significance in constructing accurate embedded-atom-method interatomic potentials,especially for the prediction of surface energy.The lattice-inversion embedded-atom-method interatomic potentials for Li,Na,and K are successfully constructed by taking the fourth-neighbor atoms into consideration.These angular-independent potentials markedly promote the accuracy of predicted surface energies,which agree well with experimental results.In addition,the predicted structural stability,elastic constants,formation and migration energies of vacancy,and activation energy of vacancy diffusion are in good agreement with available experimental data and first-principles calculations,and the equilibrium condition is satisfied.The lattice-inversion embedded-atom-method interatomic potential developed previously by us is extended to alkaline metals including Li,Na,and K.It is found that considering interatomic interactions between neighboring atoms of an appropriate distance is a matter of great significance in constructing accurate embedded-atom-method interatomic potentials,especially for the prediction of surface energy.The lattice-inversion embedded-atom-method interatomic potentials for Li,Na,and K are successfully constructed by taking the fourth-neighbor atoms into consideration.These angular-independent potentials markedly promote the accuracy of predicted surface energies,which agree well with experimental results.In addition,the predicted structural stability,elastic constants,formation and migration energies of vacancy,and activation energy of vacancy diffusion are in good agreement with available experimental data and first-principles calculations,and the equilibrium condition is satisfied.

关 键 词：interatomic potential embedded-atom method Chen-Mobius lattice inversion alkaline metal 

分 类 号：O562[理学—原子与分子物理]