ⅠB族金属Cu,Ag和Au晶格稳定性的第一原理  

First-principles on the lattice stability of Cu,Ag and Au inⅠB group

作　　者：陶辉锦[1,2] 陈伟民[1,2] 

机构地区：[1]中南大学材料科学与工程学院,湖南长沙410083 [2]中南大学有色金属材料科学与工程教育部重点实验室,湖南长沙410083

出　　处：《兰州大学学报（自然科学版）》2010年第4期116-119,共4页Journal of Lanzhou University(Natural Sciences)

基　　金：教育部博士点新教师基金项目(20070533118);国家自然科学基金项目(50871124)

摘　　要：采用第一原理总能赝势平面波方法计算了I B族过渡金属Cu,Ag和Au不同晶体结构的晶格常数、总能和态密度,并与第一原理投影缀加波方法、CALPHAD方法结果以及实验值进行了对比,发现Cu,Ag和Au的晶格稳定性参数结果为ΔG^(bcc-fcc)>ΔG^(hcp-fcc)>0,与CALPHAD结果完全一致;电子结构的计算结果表明Cu,Ag和Au晶体的s和d态电子向p态转化的数目对结构不敏感,但随着周期的变化有明显的变化.Lattice constants, total energies and densities of states of transition metals Cu, Ag and Au in I B group with different crystalline structures were calculated, and the results were compared with those of the projector augmented wave method in first principles, CALPHAD methods and experiments. The lattice stability results of Cu, Ag and Au are △G^bcc-fcc〉△G^hcp-fcc〉0, agreeing well with those of the projector augmented wave method in first principles and CALPHAD method. Analyses of atomic population show that the transiton number of electrons from s and d to p state is not sensitive to crystalline structures, but changes obviouly with the elemental period.

关 键 词：CU AG AU 晶格稳定性 第一原理 

分 类 号：TG111[金属学及工艺—物理冶金]