Pressure-induced structural transition and thermodynamic properties of RhN2  and effect of metallic bonding on its hardness

doi:10.1088/1674-1056/21/8/086103

Abstract The elastic constant, structural phase transition, and effect of metallic bonding on the hardness of RhN₂ under high pressure are investigated through the first principles calculation by means of the pseudopotential plane-waves method. Three structures are chosen to investigate for RhN₂, namely, simple hexagonal P6/mmm (denoted as SH), orthorhombic Pnnm (marcasite), and simple tetragonal P4/mbm (denoted as ST). Our calculations show that the SH phase is energetically more stable than the other two phases at zero pressure. On the basis of the third-order Birch-Murnaghan equation of states, we find that phase transition pressures from SH to marcasite structure and from marcasite to ST structure are 1.09 GPa and 354.57 GPa, respectively. Elastic constants, formation enthalpies, shear modulus, Young's modulus, and Debye temperature of RhN₂ are derived. The calculated values are, generally speaking, in good agreement with the previous theoretical results. Meanwhile, it is found that the pressure has an important influence on physical properties. Moreover, the effect of metallic bonding on the hardness of RhN₂ is investigated. This is a quantitative investigation on the structural properties of RhN₂, and it still awaits experimental confirmation.

Keywords: phase transition elasticity hardness

Received: 14 October 2011
Revised: 26 December 2011
Accepted manuscript online:

PACS:	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	62.20.D-	(Elasticity)
	46.55.+d	(Tribology and mechanical contacts)

Fund: Project supported by the Doctoral Education Fund of the Education Ministry of China (Grant No. 20100181110086) and the National Natural Science Foundation of China (Grant Nos. 11104190 and 10974138).

Corresponding Authors: Kuang Xiao-Yu
E-mail: scu_kuang@163.com

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Liu Jun (刘俊), Kuang Xiao-Yu (邝小渝), Wang Zhen-Hua (王振华), Huang Xiao-Fen (黄肖芬 ) Pressure-induced structural transition and thermodynamic properties of RhN₂ and effect of metallic bonding on its hardness 2012 Chin. Phys. B 21 086103

[1]	Jhi S H, Ihm J, Louie S G and Cohen M L 1999 Nature 399 132
[2]	Zerr A, Miehe G and Riedel R 2003 Nature Mater. 2 185
[3]	McMillan P F 2002 Nature Mater. 1 19
[4]	Kroll P, Eck B and Dronskowski R 2000 Adv. Mater. 12 307
[5]	Chhowalla M and Unalan H E 2005 Nature Mater. 4 317
[6]	Gregoryanz E, Sanloup C, Somayazulu M, Badro J, Fiquet G, Mao H K and Hemeley R 2004 Nature Mater. 3 294
[7]	Crowhurst J C, Goncharov A F, Sadigh B, Evans C L, Morrall P G, Ferreira J L and Nelson A J 2006 Science 311 1275
[8]	Young A F, Sanloup C, Gregoryanz E, Scandolo S, Hemley R J and Mao H K 2006 Phys. Rev. Lett. 96 155501
[9]	Crowhurst J C, Goncharov A F, Sadigh B, Zaug J M, Aberg D, Meng Y and Prakapenka V B 2008 J. Mater. Res. 23 1
[10]	Chen Z W, Guo X J, Liu Z Y, Ma M Z, Jing Q, Li G, Zhang X Y, Li L X, Wang Q, Tian Y J and Liu R P 2007 Phys. Rev. B 75 054103
[11]	Wu Z J, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 75 054115
[12]	Wang Y X, Arai M and Sasaki T 2007 Appl. Phys. Lett. 90 061992
[13]	Montoya J A, Hernandez A D, Sanloup C, Gregoryanz E and Scandolo S 2007 Appl. Phys. Lett. 90 011909
[14]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 76 054115
[15]	Yu R, Zhan Q and De Jonghe L C 2007 Angew. Chem. Int. Ed. 46 1136
[16]	Wang Y X, Arai M, Sasaki T and Fan C Z 2007 Phys. Rev. B 75 104110
[17]	de Paiva R, Nogueira R A and Alves J L A 2007 Phys. Rev. B 75 085105
[18]	Wu Z J and Zhao E J 2008 J. Phys. Chem. Solids 69 2723
[19]	Li Y W, Wang H, Li Q, Ma Y M, Cui T and Zou G T 2009 Inorg. Chem. 48 9904
[20]	Yu X, Oganov A R and Ma Y M 2010 Phys. Rev. Lett. 104 177005
[21]	Nakamoto Y, Sakata M, Shimizu K, Fujihisa H, Matsuoka T, Ohishi Y and Kikegawa T 2010 Phys. Rev. B 81 140106
[22]	Yuan P F, Zhu W J, Xu J A, Liu S J and Jing F Q 2010 Acta Phys. Sin. 59 8755 (in Chinese)
[23]	Ji Z H, Zeng X H, Cen J P and Tan M Q 2010 Acta Phys. Sin. 59 1219 (in Chinese)
[24]	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
[25]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[26]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[27]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[28]	Venables J A and English C A 1974 Acta Crystallogr. Sect. B 30 929
[29]	Hill R 1952 Proc. Phys. Soc. A 65 349
[30]	Nye J F 1985 Physical Properties of Crystals (Oxford: Oxford University Press)
[31]	Chen W, Tse J S and Jiang J Z 2010 Solid State Commun. 150 181
[32]	Poirier J P 2000 Introduction to the Physics of the Earth's Interior (Cambridge: Cambridge University Press)
[33]	Liu Z J, Duan S Q, Yan J, Sun X W, Zhang C R and Chu Y D 2010 Solid State Commun. 150 943
[34]	Li X F, Liu Z L, Peng W M and Zhao A K 2011 Acta Phys. Sin. 60 076501 (in Chinese)
[35]	Westbrook J H and Conrad H 1973 The Science of Hardness Testing and Its Research Applications (Ohio: ASM)
[36]	Gao F M 2006 Phys. Rev. B 73 132104
[37]	Wang Z H, Kuang X Y, Zhong M M, Lu P, Mao A J and Huang X F 2011 Europhys. Lett. 95 66005
[38]	Gao F M, He J, Wu E, Liu S, Yu D, Li D, Zhang S and Tian Y 2003 Phys. Rev. Lett. 91 015502
[39]	Wang Z H, Kuang X Y, Huang X F, Lu P and Mao A J 2010 Europhys. Lett. 92 56002

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Pressure-induced structural transition and thermodynamic properties of RhN2 and effect of metallic bonding on its hardness

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Pressure-induced structural transition and thermodynamic properties of RhN₂ and effect of metallic bonding on its hardness