Elastic and electronic properties of XB2 (X=V, Nb, Ta, Cr, Mo, W) with AlB2 structure from first principles calculations
(0) The crystal structure, electronic properties, mechanical properties, anisotropy of XB2 (X=V, Nb, Ta, Cr, Mo, W) were calculated by first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA) which was implemented in CASTEP.The results are in good agreement with available theoretical and experimental values.The calculated cohesive energy and formation enthalpy indicate that they are thermodynamically stable structure.The elastic constants satisfy all of the mechanical stability criteria.The mechanical moduli were predicted by the Voigt-Reuss-Hill approximation.The mechanical anisotropy was indicated by the surface constructions of Young”s moduli, and the results show that anisotropy of WB2 is stronger than others.The electronic structure indicates that the bonding behaviors of XB2 (X=V, Nb, Ta, Cr, Mo, W) are the combinations of covalent and metallic bonds.The hardness of the borides was also evaluated, and the result reveals that TaB2 is the hardest compound among them.
Borides Mechanical anisotropy Electronic properties Hardness
ChenJin Qi YeHua Jiang YangZhen Liu Rong Zhou
Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming,650093,P.R.China
国内会议
苏州
英文
898-918
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）