Pressure effect on the structural, elastic and electronic behaviors of Li3Bi:Ab initio study

摘要：

　　First principles calculations have been performed to investigate the elastic and electronic behaviors of Li3Bi as a function of pressure from 0 GPa to 100 GPa with a step 10 GPa.Our calculations indicate that the lattice parameters and volume of cubic Li3Bi decrease with the increasing pressure.Cubic Fm-3m structure of Li3Bi is more mechanically stable at pressures of up to 100 GPa.The calculated results of the bulk,shear,Youngs modulus,B/G ratio of Li3Bi as a function of pressure show that Li3Bi has higher bulk,shear modulus and better ductility at 0 GPa than 50 GPa.The analysis of electronic properties reveals that the covalent Bi-Li bonding plays an important role in hardness and incompressibility of Li3Bi.

关键词： Li3Bi density functional theory elastic properties electronic properties

作者: Xiao-Xiao Sun

作者单位: School of Technology, Mudanjiang Normal University, Mudanjiang 157012, Heilongjiang, China

会议类型: 国际会议

会议名称: 2012 The 2nd International Conference on Biotechnology,Chemial and Materials Engineering(第二届生物、化工和材料工程国际会议(CBCME2012))

会议地点: 厦门

会议语种:英文

页码: 479-482

在线出版日期: 2012-12-28（万方平台首次上网日期，不代表论文的发表时间）