First-principles calculations on the elastic and thermodynamic properties of NbN

doi:10.1088/1674-1056/21/12/127103

Abstract The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory (DFT). The generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a₀, bulk modulus B₀, and the pressure derivative of bulk modulus B₀' of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data. The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained. Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail. It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model, in which the phononic effect is considered, the relations of (V-V₀)/V₀ to the temperature and the pressure, and the relations of the heat capacity C_V and the thermal expansion coefficient α to temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K. At low temperature, C_V is proportional to T³ and tends to the Dulong-Petit limit at higher temperature. We predict that the thermal expansion coefficient α of NbN is about 4.20×10^-6/K at 300 K and 0 GPa.

Keywords: NbN density functional theory quasi-harmonic Debye model elastic constants thermodynamic properties

Received: 12 April 2012
Revised: 16 May 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	62.20.de	(Elastic moduli)
	67.25.bd	(Thermodynamic properties)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

Corresponding Authors: Cheng Xin-Lu
E-mail: chengxl@scu.edu.cn

Cite this article:

Ren Da-Hua (任达华), Cheng Xin-Lu (程新路) First-principles calculations on the elastic and thermodynamic properties of NbN 2012 Chin. Phys. B 21 127103

[1]	Toth L E 1971 Transition Metal Carbides and Nitrides (New York: Academic Press)
[2]	Chhowalla M and Unalan H E 2005 Nat. Mater. 4 317
[3]	McMillan P F 2002 Nat. Mater. 1 19
[4]	Zerr A, Miehe G and Riedel R 2003 Nat. Mater. 2 185
[5]	Jhi S H, Ihm J, Louie S G and Cohen M L 1999 Nature 399 132
[6]	Chen X J, Struzhkin V V, Wu Z G, Somayazulu M, Qian J, Kung S, Christense A N, Zhao Y S, Cohen R E, Mao H K and Hemley R J 2005 PNAS 102 3198
[7]	Wu Z G, Chen X J, Struzhkin V V and Cohen R E 2005 Phys. Rev. B 71 214103
[8]	Chen Z W, Gu M X, Sun C Q, Zhang X Y and Liu R P 2007 Appl. Phys. Lett. 91 061905
[9]	Jhi S H, Louie S G, Cohen M L and Morris J W Jr 2001 Phys. Rev. Lett. 87 075503
[10]	Zhang R F, Sheng S H and Veprek S 2007 Appl. Phys. Lett. 91 031906
[11]	Zhang R F, Sheng S H and Veprek S 2007 Appl. Phys. Lett. 90 191903
[12]	Liao T, Wang J Y and Zhou Y C 2006 Phys. Rev. B 73 214109
[13]	Amriou T, Bouhafs B, Aourag H, Khelifa B, Bresson S and Mathieu C 2003 Physica B 325 46
[14]	Wang C, Wen M, Su Y D, Xu L, Qu C Q, Zhang Y J, Qiao L, Yu S S, Zheng W T and Jiang Q 2009 Solid State Commun. 149 725
[15]	Wang Z, Terai H, Kawakami A and Uzawa Y 1999 Appl. Phys. Lett. 75 701
[16]	Suzuki K, Miki S, Wang Z, Kobayashi Y, Shiki S and Ohkubo M 2008 J. Low Temp. Phys. 151 766
[17]	Blanco M A, Francisico E and Luaña V 2004 Comput. Phys. Commun. 158 57
[18]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[19]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20]	Pack J D and Monkhorst H J 1977 Phys. Rev. B 16 1748
[21]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[22]	Milman V, Winkler B, White J A, Packard C J, Payne M C, Akhmatskaya E V and Nobes R H 2000 Int. J. Quantum Chem. 77 895.
[23]	Birch E D 1986 J. Geophys. Res. 91 4949
[24]	Isaev E I, Simak S I, Abrikosov I A, Ahuja R, Vekilov Yu Kh, Katsnelson M I, Lichtenstein A I and Johansson B 2007 J. Appl. Phys. 101 123519
[25]	Villars P and Calvet L D 1985 Pearson's Handbook of Crystallographic Data for Intermetallic Phases(Metals Park, OH: American Society for Metals)
[26]	Stampfl C, Mannstadt W, Asahi R and Freeman A J 2001 Phys. Rev. B 63 155106
[27]	Grossman J C, Mizel A, Côté M, Cohen M L and Louie S G 1999 Phys. Rev. B 60 6343
[28]	Guillermet A F, Häglund J and Grimvall G 1993 Phys. Rev. B 48 11673
[29]	Guillermet A F, Häglund J and Grimvall G 1992 Phys. Rev. B 45 11557
[30]	Häglund J, Grimvall G, Jarborg T and Guillermet A F 1991 Phys. Rev. B 43 14400
[31]	Hart G L W and Klein B M 2000 Phys. Rev. B 61 3151
[32]	Kim J O, Achenbach J D, Mirkarimi P B, Shinn M and Barnett S A 1992 J. Appl. Phys. 72 1805
[33]	Chen X J, Struzhkin V V, Wu Z G, Somayazulu M, Qian J, Kung S, Christensen A N, Zhao Y S, Cohen R E, Mao H K and Hemley R J 2005 Proc. Natl. Acad. Sci. USA 102 3198
[34]	Alfonso J E, Buitrago J, Torres J, Marco J F and Santos B 2010 J. Mater. Sci. 45 5528
[35]	Nye J F 1985 Physical Properties of Crystals (Oxford: Clarendon) p. 329
[36]	Wentzcovitch R M, Ross N L and Price G D 1995 Physics of Earth and Planetary Interiors 90 101
[37]	Sin'ko G V and Smirnow N A 2002 J. Phys.: Condens. Matter 14 6989
[38]	Callenås A, Johansson L I, Christensen A N, Schwarz K and Blaha P 1985 Phys. Rev. B 32 575
[39]	Zha C S, Mao J K and Hemley R J 2000 Proc. Natl. Acad. Sci. USA 97 13494
[40]	Wang J H, Li J, Yip S, Phillpot S and Wolf D 1995 Phys. Rev. B 52 12627
[41]	Schreiber E, Anderson O L and Soga N 1973 Elastic Constants and Their Measurements (New York: McGraw-Hill)
[42]	Lu L Y, Cheng Y, Chen X R and Zhu J 2005 Physica B 370 236
[43]	Anderson O L 1963 J. Phys. Chem. Solids 24 909
[44]	Landau L D and Lifschitz E M 1980 Theory of Elasticity, Course of Theoretical Physics (New York: Pergamon Press)
[45]	Maradudin A A, Montroll E W, Weiss G H and Ipatova I P 1971 Theory of Lattice Dynamics in the Harmonic Approximation (New York: Academic Press)
[46]	Blanco M A, Pendás A M, Francisco E, Recio J M and Franco R 1996 J. Mol. Struct. 368 245
[47]	Flórez M, Recio J M, Francisco E, Blanco M A and Pendás A M 2002 Phys. Rev. B 66 144112
[48]	Francisco E, Recio J M, Blanco M A and Pendás A M 1998 J. Phys. Chem. 102 1595
[49]	Francisco E, Blanco M A and Sanjurjo G 2001 Phys. Rev. B 63 094107
[50]	Poirier J P 2000 Introduction to the Physics of the Earth's Interior (Oxford: Cambridge University Press) p. 11
[51]	Wentzcovitch R M, Chang K J and Cohen M L 1986 Phys. Rev. B 34 1071
[52]	Yu J X, Fu M, Ji G F and Chen X R 2009 Chin. Phys. B 18 2690
[53]	Cheng Y, Lu L Y, Jia O H and Chen X R 2008 Chin. Phys. B 17 1355
[54]	Chen D, Chen J D, Zhao L H, Wang C L, Yu B H and Shi D H 2009 Chin. Phys. B 18 738
[55]	Zhang Z J, Wang F, Zheng Z, Wang J J, An X Y, Liao G and Ren W Y 2010 Physica B 406 737
[56]	Zhai H C, Li X F, Du J Y and Ji G F 2012 Chin. Phys. B 21 057102
[57]	Einstein A and Ann 1907 Ann. Phys. 22 180
[58]	Nernst W, Lindemann A F, Elektrochem Z and Angew 1977 Phys. Chem. 17 817
[59]	Petit A T and Dulong P L 1819 Ann. Chim. Phys. 10 395

[1]	Mechanical and thermodynamic properties of cubic YH₂ under high pressure：Prediction from first-principles study Li Zhen-Li (李贞丽), Cheng Xin-Lu (程新路). Chin. Phys. B, 2014, 23(4): 046201.
[2]	First principle calculation of elastic and thermodynamic properties of stishovite Liu Xun(刘勋), Zhou Xian-Ming(周显明), and Zeng Zhao-Yi(曾召益). Chin. Phys. B, 2010, 19(12): 127103.
[3]	Thermoelasticity of CaO from first principles Liu Zi-Jiang(刘子江), Qi Jian-Hong(祁建宏), Guo Yuan(郭媛), Chen Qi-Feng(陈其峰), Cai Ling-Cang(蔡灵仓), and Yang Xiang-Dong(杨向东). Chin. Phys. B, 2007, 16(2): 499-505.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

First-principles calculations on the elastic and thermodynamic properties of NbN

Cite this article:

Online attention