Mechanical properties and Electronic structure of PdTm and Pd31Tm(m=Ti、Zr、Hf)alloy phases studies

摘要：

　　Form the first-principles calculations with the Local Density Approximation(LDA)and Generalized Gradient Approximation(GGA)approaches,the structural,elastic,electronic and thermodynamic properties of the PdTm and Pd31Tm(m=Ti、Zr、Hf)alloy under high temperature have been studied.The elastic constants show that these alloys are mechanically stable.PdTi and Pd31Ti have the largest shear and yang”s modulus because of their strong chemical bonding,and the values are 36.92GPa、103.18GPa and 70.45GPa、187.91GPa,respectively.The electronic structures and chemical bonding characteristics are analyzed by the band structures and the density of states.

关键词： First-principles calculations Palladium Mechanical Thermodynamic properties

作者: Pei Yan XiaoYu Chong Jing Feng

作者单位: Faculty of materials science and engineering,Kunming University of science and technology,Kunming,China,650093

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 450-461

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）