First Principles Study the Stability and Mechanical Properties of M3 B2 (M =V,Nb and Ta) Compounds

摘要：

　　The first principles calculations based on density functional theory (DFT) are per formed to investigate the stability, chemical bond ing, elastic constants, hardness and Debye tempera ture of M3 B2 (M =V, Nb and Ta).The structures of these borides are optimized, and the lattice parame.ters are in good agreement with the experimental values.The calculated cohesive energy and forma tion enthalpy indicate that they are thermodynami cally stable structure.The mechanical properties in cluding elastic constants Cij, bulk modulus, Young s modulus, shear modulus and Poisson s ratio are cal culated.The Debye temperature of M3B2 (M =V, Nb and Ta) are calculated.The results show that the values of M3B2 range from 299to 526 K.The hardness of M-B bonds is calculated using a semi empirical hardness theory.

关键词： Borides Elastic properties First principles hardness Debye temperature

作者: ChenJin Qi YeHua Jiang Rong Zhou

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: 64-68

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）