Theoretical study of the elastic properties of titanium nitride

金属学报(英文版), 2009, 22(2): 146-152. doi: 10.1016/S1006-7191(08)60082-4

^1, , ^2, , ^3, , ^4, , ^5, , ^6,

1.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

2.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

3.College of Physics and Electronic Engineering,Ludong University,Yantai 264025,China

4.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

5.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

6.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

基金项目: the Program for Science and Technology Innovation Talents in Universities of Henan Province in China(2008HASTIT008) the Science and Technology of Henan Province in China(082300410050)

Theoretical study of the elastic properties of titanium nitride

Dong CHEN ^1, , Jingdong CHEN ^2, , Yinglu ZHAO ^3, , Benhai YU ^4, , Chunlei WANG ^5, , Deheng SHI ^6,

1.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

2.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

3.College of Physics and Electronic Engineering,Ludong University,Yantai 264025,China

4.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

5.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

6.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China

Keywords： Elastic constants

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.

参考文献

[1]	H Ksstenbauer;G A Fontalvo;J Keckes;C.Mitterer .[J].Thin Solid Films,2008,516:1920.
[2]	S.G. Prilliman;S.M. Clark;A.P. Alivisatos .Strain and deformation in ultra-hard nanocomposites nc-TiN/a-BN under hydrostatic pressure[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,2006(2):379-387.
[3]	R Jiang;L T Yao .[J].Chinese Physics Letters,2008,25:2190.
[4]	V Hauk.[A].Nancy,France,1988:292.
[5]	N Nishida;H Kawasaki;N Hosokawa.[A].Tokushima,Japan,1991:735.
[6]	N Nishida .[J].Hyomen Gijutsu,1989,40:753.
[7]	M D Segall;J D Lindan Philip;M J Probert;C.J.Pickard P.J.Ha.snip S.J.Clark and M.C.Payne .[J].Journal of Physics:Condensed Matter,2002,14:2717.
[8]	B Hammer;L B Hansen;J K Nφrskov .[J].Physical Review B:Condensed Matter,1999,59:7413.
[9]	H J Monkhorst;J D Pack .[J].Physical Review B:Condensed Matter,1976,13:5188.
[10]	M D Segall;P J D Lindan;M J Probert;C.J.Pickard P.J.Hasnip S.J.Clark and M.C.Payne .[J].Journal of Physics:Condensed Matter,2002,14:2717.
[11]	M. A. Blanco;E. Francisco;V. Luana .GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model[J].Computer physics communications,2004(1):57-72.
[12]	F D Murnaghan .[J].Proceedings of the National Academy of Sciences(USA),1944,30:244.
[13]	A A Maradudin;E W Montroll;G H Weiss;I P Ipatova.Theory of Lattice Dynamics in the Harmonic Approximation[M].Academic Pub,New York,1971
[14]	E Francisco;J M Recio;M A Blanco .[J].Physical Review B:Condensed Matter,2001,63:094107.
[15]	M Flórez;J M Recio;E Francisco;M.A.Blanco and A.M.Pendás .[J].Physical Review B:Condensed Matter,2002,66:144112.
[16]	M. A. Blanco;A. Martin Pendas;E. Francisco;J. M. Recio;R. Franco .Thermodynamical properties of solids from microscopic theory: applications to MgF_2 and Al_2O_3~1[J].Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems,1996(1/3):245-255.
[17]	M Flórez;J M Recio;E Francisco;M.A.Blanco and A.M.Pendás .[J].Physical Review B:Condensed Matter,2002,66:144112.
[18]	E Francisco;J M Recio;M A Blanco;A.M.Pendás .[J].Journal of Physical Chemistry,1998,102:1595.
[19]	E Francisco;M A Sanjurjo .[J].Physical Review B:Condensed Matter,2001,63:094107.
[20]	W Kress;P Roedhammer;H Bilz;W.Teuchent and A.N.Christensen .[J].Physical Review B:Condensed Matter,1978,17:111.
[21]	D S Rickerby;A M Jones;B A Bellamy .[J].Surface and Coatings Technology,1988,36:661.
[22]	L Fast;J M Wills;B Johansson;O.Eriksson .[J].Physical Review B:Condensed Matter,1995,51:17431.
[23]	G V Sin'ko;N A Smirnow .[J].Journal of Physics:Condensed Matter,2002,14:6989.
[24]	V A Gubanov;A L Ivanovsky;V P Zhukov.Electronic Structure of Refractory Carbides and Nitrides[M].Cambridge:Cambridge University Press,1994
[25]	R Ahuja;O Eriksson;J M Wills;B.Johansson .[J].Physical Review B:Condensed Matter,1996,53:3072.
[26]	J O Kim;J D Achenbach;P B Mirkarimi;M.Shinn and S.A.Barnett .[J].Journal of Applied Physics,1992,72:1805.
[27]	M Marlo;V Milman .[J].Physical Review B:Condensed Matter,2000,62:2899.
[28]	M Zhang;J He .[J].Surface and Coatings Technology,2001,142-144:125.
[29]	H Shimizu;S Sasaki .[J].Science,1992,257:514.
[30]	D W Field .[J].Physical Status Solidi B,2006,123:479.

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Theoretical study of the elastic properties of titanium nitride

参考文献