吉林大学学报（理学版）Issue(4)：816-819,4.DOI:10.13413/j.cnki.jdxblxb.2014.04.36
压力下超导 LiBe 合金热动力学性质的第一原理计算
First-Principle Calculations of Thermal Dynamical Properties of Superconducting LiBe Alloy under Pressure
摘要
Abstract
The crystal structure,mechanical,thermodynamic,and electronic properties of the B1 9 phase of superconducting alloy LiBe were investigated by means of first-principle method based on the density functional theory. The results show that the elastic constants of LiBe alloy meet the Bonn-Huang kun criterion up to 120 GPa,and thus its lattice is dynamics stable.With increasing pressure,LiBe alloy exhibits anisotropy to some degree,and axis c is more compressible than axis a . The Debye temperature of LiBe alloy increases with increasing pressure.The populations analysis shows that the electron mainly transfers from s electron of Li atom to p electron of Be atom in LiBe alloy under pressure.关键词
超导合金/热动力学/高压Key words
superconducting alloy/thermal dynamics/high pressure分类
数理科学引用本文复制引用
王兴,濮春英,靳希联..压力下超导 LiBe 合金热动力学性质的第一原理计算[J].吉林大学学报（理学版）,2014,(4):816-819,4.基金项目
河南省基础与前沿技术研究计划项目(批准号:142300410183 （）
142300410182)和南阳师范学院科研基金(批准号:ZX2010011 （）
ZX2012018) （）
