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

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• 作者：Ying Zhou^a ; ^{y.zhou3@lboro.ac.uk} ; Roger Smith^a ; Steven D. Kenny^b ; Adam L. Lloyd^a
• 关键词：Titanium ; Silver ; Semi-empirical potential ; Density-functional calculations
• 刊名：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：393
• 期：Complete
• 页码：122-125
• 全文大小：846 K
• 卷排序：393

文摘

A new modified embedded-atom method interatomic potential for Ag and Ti was developed. Binding energies for various configurations were calculated using SIESTA and were used as the fitting target. Two mixing rules for the embedded-atom method based on the same elemental potentials were also investigated. The results showed that the MEAM with the optimised parameters gives the best agreement to the DFT results.