FIRST-PRINCIPLES PREDICTIONS OF OSMIUM BORIDES, CARBIDES AND NITRIDES

摘要：

The equation of states,elastic constants,mechanical stabilities and superhardness of OsB,OsC and OsN,in the WC,NaCl,CsCl and ZnS structures respectively,are systematically studied by the first-principles calculations.Only OsB(WC),OsB(CsCl),OsC(WC),and OsC(ZnS) are mechanically stable,and none is a superhard compound in contrary to previous speculations.We also find that the changing trends of bulk modulus and shear modulus are completely different for hexagonal OsB,OsC and OsN,which indicates that the underlying sources of hardness and incompressibility are fundamentally different.

关键词： Osmium compounds mechanical properties first-principles

作者: Y.C.Liang J.Z.Zhao B.Zhang Q.H.Song S.F.Jin

作者单位: College of Engineering Science and Technology,Shanghai Fisheries University,Shanghai 200090,China Beijing National Laboratory for Condensed Matter Physics,and Institute of Physics,Chinese Academy of College of Aerospace Engineering,Nanjing University of Aeronautics and Astronautics,Nanjing 210016,C

会议类型: 国际会议

会议名称: 第二届国际非均质材料力学会议(The Second International Conference on Heterogeneous Material Mechanics)

会议地点: 安徽黄山

会议语种:英文

页码: 1677-1681

在线出版日期: 2008-06-03（万方平台首次上网日期，不代表论文的发表时间）