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

doi:10.1088/1674-1056/21/5/053401

摘要/Abstract

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.

Abstract: 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.

Key words: interatomic potential, embedded-atom method, Chen--M?bius lattice inversion, alkaline metal

中图分类号: (Interatomic potentials and forces)

34.20.Cf

61.66.Bi (Elemental solids) 68.35.Md (Surface thermodynamics, surface energies) 61.72.jd (Vacancies)

袁晓俭, 陈难先, 申江. Construction of embedded-atom-method interatomic potentials for alkaline metals (Li, Na, and K) by lattice inversion[J]. 中国物理B, 2012, 21(5): 53401-053401.

Yuan Xiao-Jian(袁晓俭), Chen Nan-Xian(陈难先), and Shen Jiang(申江) . Construction of embedded-atom-method interatomic potentials for alkaline metals (Li, Na, and K) by lattice inversion[J]. Chin. Phys. B, 2012, 21(5): 53401-053401.

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