Theoretical study of the elastic properties of titanium nitride
来源期刊：Acta Metallurgica Sinica2009年第2期
论文作者：Deheng SHI Chunlei WANG Yinglu ZHAO Dong CHEN Benhai YU Jingdong CHEN
Key words：Elastic constants; Debye temperature; Ab initio calculations; Titanium nitride;
Abstract: The equilibrium lattice parameter, relative volume V/Vo, 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 func-tions.
Deheng SHI1，Chunlei WANG1，Yinglu ZHAO2，Dong CHEN1，Benhai YU1，Jingdong CHEN1
(1.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China;
2.College of Physics and Electronic Engineering,Ludong University,Yantai 264025,China)
Abstract:The equilibrium lattice parameter, relative volume V/Vo, 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 func-tions.
Key words:Elastic constants; Debye temperature; Ab initio calculations; Titanium nitride;
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