Thermodynamic and physical properties of FeAl and Fe3Al:an atomistic study by EAM simulation

摘要：

　　With this work we present a newly developed potential for the Fe-Al system,which is based on the analytical embedded atom method (EAM) with long range atomic interactions.The potential yields for the two most relevant phases B2-FeAl and D03-Fe3Al lattice constants,elastic constants,as well as bulk and point defect formation enthalpies,which are in good agreement with experimental and other theoretical data.In addition,the phonon dispersions for B2-FeAl and D03-Fe3Al show a good agreement with available experiments.This indicates that the present EAM potentials of Fe-Al system are suitable for atomistic simulations of structural and kinetic properties for the Fe-Al system.

作者: Yifang Ouyang Xiaofeng Tong Chang Li Hongmei Chen Xiaoma Tao Tilmann Hicke Yong Du

作者单位: College of Physics Science and Technology,Guangxi University,Nanning,530004,China;State Key Laborato College of Physics Science and Technology,Guangxi University,Nanning,530004,China College of Physics Science and Technology,Guangxi University,Nanning,530004,China;Max-Planck-Institu State Key Laboratory of Powder Metallurgy,Central South University,Changsha,410083,China

会议类型: 国内会议

会议名称: 第十六届全国相图学术会议暨相图与材料设计国际研讨会

会议地点: 常州

会议语种:英文

页码: 38-38

在线出版日期: 2012-10-19（万方平台首次上网日期，不代表论文的发表时间）