%A Dong CHEN,Jingdong CHEN,Yinglu ZHAO,Benhai YU,Chunlei WANG,Deheng SHI
%T Theoretical study of the elastic properties of titanium nitride
%0 Journal Article
%D 2009
%J Acta Metallurgica Sinica(English letters)
%R 10.1016/S1006-7191(08)60082-4
%P 146-152
%V 22
%N 2
%U {http://www.amse.org.cn/CN/abstract/article_8675.shtml}
%8 2009-04-25
%X The equilibrium lattice parameter, relative volume *V/V*_{0}, elastic constants *C*_{ij}, and bulk modulus of titanium nitride are successfully obtained using the *ab*~*initio *plane-wave pseudopotential (PW-PP) method within the framework of density functional theory. The quasi-harmonic Debye model, using a set of total energy *vs* molar volume obtained with the PW-PP method, is applied to the study of the elastic properties and vibrational effects. We analyze the relationship between the bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus *B* and pressure at different temperatures. It is found that the bulk modulus *B* increases monotonously with increasing pressure and decreases with increasing temperature. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs functions.