Al-Li系统性质的第一原理计算(英文)  

First principle calculation of Al,Li and intermetallic compounds for Al-Li system

作　　者：陈红梅[1] 范常有[1] 方杰[1] 刘奕新[1] 欧阳义芳[1] 杜勇[2] 贺跃辉[2] 

机构地区：[1]广西大学物理科学和工程技术学院,广西南宁530004 [2]中南大学粉末冶金国家重点实验室,湖南长沙410083

出　　处：《广西大学学报（自然科学版）》2009年第1期85-87,91,共4页Journal of Guangxi University（Natural Science Edition）

基　　金：The Key Programof the National Natural Science Foundation of China(50831007);The Youth Foun-dation of Guangxi(0832007)

摘　　要：用第一原理方法对铝、锂及铝锂二元系统金属间化合物的稳定和亚稳相的原子体积、弹性性质及形成焓等热力学性质进行了计算,结果表明:计算的平均原子体积略大于实验值,计算的体积模量与已有的实验值符合得比较好,对铝锂系统来说,计算的体积模量随锂的浓度的增加单调下降.对铝锂系统的稳定和亚稳定相的形成焓的计算表明,最稳定相为B32结构的Al-Li金属间化合物.The lattice constants, elastic properties and thermodynamic properties of aluminum, lithium and intermetallic compound for Al-Li system were calculated with density function theory. The calculated lattice constants, elastic constants, isothermal bulk modulus and properties of dimer for aluminum and lithium agree very well with the experimental data. The calculated formation enthalpies and isothermal bulk moduli of Al-Li intermetallic compounds are in good agreement with the experimental data and the results of other theoretical results available.

关 键 词：第一原理计算 铝锂系统 弹性性质 形成焓 

分 类 号：O736[理学—晶体学] O614.1