The Stability and Mechanical Properties of NaCl-type MN (M =Ti, V, Zr, Nb and Ta) Compounds
The first principles calculations based on density functional theory (DFT) which is implemented in CASTEP code are adopted to investigate the stability, elastic constants, Debye temperature and hardness of MN (M=Ti, V, Zr, Nb, Ta).The NaCl-type cubic structures of MN (M=Ti, V, Zr, Nb, and Ta) compounds are optimized, and the lattice parameters are in good agreement with the experimental values.The calculated values of cohesive energy and formation enthalpy indicated that they are stable structures.The mechanical properties are presented by our calculation, which are elastic constants, bulk modulus, shear modulus, Young”s modulus and Poisson”s ratio.The Debye temperature of MN (M=Ti, V, Zr, Nb, Ta) are obtained and the results show that the value of TaN is lowest of them.The hardness of MN (M=Ti, V, Zr, Nb, and Ta) compounds is 23.2 GPa, 25.0 GPa, 14.0 GPa, 16.0 GPa, 16.5 GPa.
Transition-metal nitrides Mechanical properties First principles Debye temperature Hardness
Ran Yu Jing Feng RongFeng Zhou YuQin Zhang YeHua Jiang 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
815-828
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）