First principles study on the lattice stability of elemental Fe,Ru and Os in ⅧB group
- 作者：陶辉锦尹健尹志民黄伯云)
- 会议时间：2008-11-01
- 关键词：晶格稳定 ; 平面波 ; 赝势法 ; 第一原理 ; 三元合金
- 作者单位：陶辉锦,尹志民(School of Mmerials Science and Engineering,Central South University,Changsha,410083;The Key Laboratory of Nonferrous Metal Materials Science and Engineering of Ministry of Education in China,Central South University,Changsha,410083)尹健,黄伯云)(State Key Laboratory of Powder Metallurgy,Central South University,Changsha,410083)
- 母体文献：第十四届全国相图会议暨国际相图与材料设计研讨会论文集
- 会议名称：第十四届全国相图会议暨国际相图与材料设计研讨会
- 会议地点：长沙
- 主办单位：中国物理学会
- 语种：chi
摘要
The lattice constants,total energies and densities of states of transition metals Fe.Ru and Os in ⅧB group with different crystalline structures have been calculated,and the results have been compared with the results of projector augmented wave(PAW)method in first principles,CALPHAD and experiments.It is found that the lattice stability results in this paper is △Gbcc-hcp〉△Gfcc-hcp〉O,agreeing well with thoSe ofPAW method in first principles and CALPHAD method in spite of bcc-Fe.And further analyses of lattice stability from electronic structures show that crystalline Ru and Os with hop structures have the obvious character of stable phase,agreeing with the results of total energy calculations.It is found from the analyses of atomic populations that the transiton rate of electrons from S state to P for hcp,fcc and bcc crystaIls increase with the increase of elemental pe~od to form stronger cohesion,higher cohesive energy or stabler lattice between atoms in heveavy metals.