First-principle Studies of the Stability, Electronic and Elastic Properties of Trigonal-type M2N (M =Cr, V, Nb and Ta)1
Starting from theoretical calculations based on the generalized gradient approximation (GGA), we compute the lattice parameters, cohesive energy and formation enthalpy of trigonal-type M2N (M =Cr, V, Nb and Ta) compounds by first principles in CASTEP code.The cohesive energy and formation enthalpy of these compounds show these compounds are thermodynamically stable.The electronic structure indicates that the bonds of M2N (M=Cr, V, Nb and Ta) have the characteristic of covalent and metallic bonds, and thenTa2N is the most stable in the projected metal nitrides in our work.The values of bulk modulus, shear modulus,Young”s modulus and Poisson”s ratio indicate M2N compounds are brittle and metallic character.The figures of anisotropy in Young”s modulus of M2N (M =Cr, V,Nb and Ta) compounds investigate these nitrides have the strong anisotropy character in Young”s modulus at the (100) plane.
Nitrides Electronic structure Elastic properties First principles
Ran Yu 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
848-861
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）