The thermodynamic properties of Al-Fe-Zr system calculated with first/principles

摘要：

The heat capacity，thermal expansion and elastic constants of Al，Fe and Zr elements have been calculated with first principles．The calculated resulm are in good agreement with experimental data available．The formation enthalpies and the structural information for binary and ternary intermetallic compounds composed of Al，Fe and Zr have also been calculated with first principles．The calculated results agree well with the experimental results and other theoretical results．

关键词： 热力学性质 金属间化合物 热容 热膨胀 弹性常数

作者: Yifang Ouyang Fei Guo Fengliang Liu Yong Du Zhanpeng Jin

作者单位: Department of Physics,Guangxi University,Nanning,530004,P.R.China State Key Laboratory of Powder Metallurgy,Central South University,Changsha,410083,P.R.China School of Materials Science and Engineering,Central South University,Changsha,410083,P.R.China

会议类型: 国内会议

会议名称: 第十四届全国相图会议暨国际相图与材料设计研讨会

会议地点: 长沙

会议语种:英文

页码: 110-115

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）