Development of an empirical interatomic potential for the Ag-Ti system

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

卷:393

Article; Proceedings Paper

Zhou, Ying¹  Smith, Roger¹  Kenny, Steven D.²  Lloyd, Adam L.¹ 

[1] Univ Loughborough, Dept Math Sci, Loughborough LE11 3TU, Leics, England

[2] Univ Loughborough, Dept Mat, Loughborough LE11 3TU, Leics, England

关键词: Titanium;    Silver;    Semi-empirical potential;    Density-functional calculations;   

DOI  :  10.1016/j.nimb.2016.10.030

来源: Elsevier

【 摘 要 】

Two interatomic potential mixing rules for the Ti-Ag system were investigated based on the embedded atom method (EAM) elemental potentials. First principles calculations were performed using SIESTA for various configurations of the Ti-Ag system to see which model best fitted the ab initio results. The results showed that the surface energies, especially that of Ti, were not well fitted by either model and the surface binding energies differed from the ab initio calculations. As a result, the modified embedded-atom method (MEAM) was investigated. In contrast to the other models, surface energies for pure Ti calculated by MEAM were in good agreement with the experimental data and the ab initio results. The MEAM mixing rule was used to investigate Ag ad-atoms on Ti and Ti ad-atoms on Ag. The results showed good agreement with SIESTA after parameter optimisation. (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

Free