文献类型：会议论文

英文题名：Electronic and elastic properties of TixZr1-xN

作者：Wang, Bin[1];Wang, Zengbao[1];Song, Wei[1]

第一作者：王斌

通讯作者：Wang, B[1]

机构：[1]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China.|[110717]新乡学院物理与电子工程学院;[11071]新乡学院;

会议论文集：6th International Conference on Machinery, Materials, Environment, Biotechnology and Computer (MMEBC)

会议日期：JUN 11-12, 2016

会议地点：Tianjin, PEOPLES R CHINA

语种：英文

外文关键词：TixZr1-N-x; crystal lattice parameter; elastic constants; elastic modulus; electronic structure

摘要：The lattice parameter, elastic modulus, elastic constants and electronic structure of TixZr1-xN(x=0, 0.25, 0.5, 0.75, 1) were studied with first-principle pseudopotential plane-waves method. The lattice parameters of TixZr1-xN increase with Zr atoms increasing. Bulk modulus B, shear modulus G and Young's Modulus E express a monotonously decreasing with Zr concentration. For the shear modulus is proportional to the hardness, the hardness is supposed to be decreasing with Zr concentration. By analyzing the density of states, N p and Ti(Zr) d states hybridized strongly, which form the strong p-d covalent bonds, having positive impact on the hardness.