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Acta Metall Sin(English)  2009, Vol. 22 Issue (2): 146-152    DOI: 10.1016/S1006-7191(08)60082-4
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Theoretical study of the elastic properties of titanium nitride
Dong CHEN1,Jingdong CHEN1, Yinglu ZHAO2, Benhai YU1,Chunlei WANG1,Deheng SHI1
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
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Abstract  

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.

Key words:  Elastic constants      Debye temperature      Ab initio calculations      Titanium nitride     
Received:  13 October 2008      Published:  10 October 2009
Corresponding Authors:  Dong CHEN     E-mail:  chchendong2010@163.com

Cite this article: 

Dong CHEN,Jingdong CHEN,Yinglu ZHAO,Benhai YU,Chunlei WANG,Deheng SHI. Theoretical study of the elastic properties of titanium nitride. Acta Metall Sin(English), 2009, 22(2): 146-152.

URL: 

http://www.amse.org.cn/EN/10.1016/S1006-7191(08)60082-4     OR     http://www.amse.org.cn/EN/Y2009/V22/I2/146

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