Acta Metallurgica Sinica (English Letters) >
Theoretical study of the elastic properties of titanium nitride
Received date: 2008-10-13
Revised date: 2008-11-06
Online published: 2009-10-10
The equilibrium lattice parameter, relative volume V/V0, elastic constants Cij, 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.
Dong CHEN , Jingdong CHEN , Yinglu ZHAO , Benhai YU , Chunlei WANG , Deheng SHI . Theoretical study of the elastic properties of titanium nitride[J]. Acta Metallurgica Sinica (English Letters), 2009 , 22(2) : 146 -152 . DOI: 10.1016/S1006-7191(08)60082-4
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