Highly optimized embedding atom method potential for Pt-Cu alloys

JOURNAL OF ALLOYS AND COMPOUNDS

卷:696

Article

Mu, Haimen¹  Xu, Bo¹  Ouyang, Chuying¹  Lei, Xueling¹ 

[1] Jiangxi Normal Univ, Dept Phys, Lab Computat Mat Phys, Nanchang 330022, Jiangxi, Peoples R China

关键词: Embedding atom method;    Force matching;    ab-initio calculations;    Pt-Cu alloy;   

DOI  :  10.1016/j.jallcom.2016.11.291

来源: Elsevier

【 摘 要 】

We have developed an empirical and many-body type potential model for Pt-Cu alloys under the framework of the embedding atom method (EAM) formalism. This model can describe the structures and energies of clusters, bulk, surfaces, and defective systems of Pt-Cu alloy well. The test values of cohesive energies, surface formation energies, the formation energies of monovacancy defects, and surface adsorption energies are in good agreement with those predicted from ab-initio calculations. This demonstrates that the new model is able to handle complicated Pt-Cu alloy systems. (C) 2016 Elsevier B. V. All rights reserved.

【 授权许可】

Free