First-principle Studies of the Electronic and Elastic Properties of Metal Nitrides Mo2 N

摘要：

　　First-principles calculations are performed to investigate the crystal structure, dec tronic properties, mechanical properties and anisot ropy of Mo2N compound.The mechanical moduli are obtained by Voigt-Reuss-Hill approximation.The cohesive energy and formation enthalpy of Mo2N compound is-3.098 eV/atom,-298.83 k J/mol.They are negative, which show that Mo2N compound is stable.The electronic structure indi cates that the bonds of Mo2N have the characteristic of covalent and metallic bonds.The bulk modulus, shear modulus, Young s modulus and Poissons ra tio indicate Mo2N compound is brittle and metallic character.

关键词： First principles nitrides electronic structure elastic properties

作者: Ran YU Ye-hua JIANG

作者单位: Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 650093,P.R.China

会议类型: 国际会议

会议名称: The 12th China-Russia Symposium on Advanced Materials and Technologies(第十二届中俄双边新材料新工艺国际会议)

会议地点: 昆明

会议语种:英文

页码: 47-50

在线出版日期: 2013-11-19（万方平台首次上网日期，不代表论文的发表时间）