Mechanical and Electronic Properties of Iridium Nitride

  • Revised Date: July 27, 2014
  • Published Date: July 31, 2014
  • Based on the structures of known transition metal compounds, the phase stabilities and mechanical properties of iridium nitride (IrN) in nine structures are explored by using ab initio calculations. The calculation results show that MnP-structured IrN (MnP–IrN) is not only the most energetically stable, but also mechanically and dynamically stable at the ground state. The hardness is estimated to be 12 GPa.
  • Article Text

  • [1] Gou H Y, Gao F M, Zhang J W and Li Z P 2011 Chin. Phys. B 20 016201 doi: 10.1088/1674-1056/20/1/016201
    [2] Gou H Y, Wang Z B, Zhang J W, Yan S and Gao F M 2009 Inorg. Chem. 48 581
    [3] Gao F M and Gao L H 2010 J. Superhard Mater. 32 148
    [4] Solozhenko V L, Andrault D, Fiquet G, Mezouar M and IrNie D C 2001 Appl. Phys. Lett. 78 1385
    [5] Thornton A G and Wilks J 1978 Nature 274 792
    [6] Gilman J J, Cumberland R W and Kaner R B 2006 Internat. J. Refract. Met. Hard Mater. 24 1
    [7] Haines J, Léger J M and Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1
    [8] Kaner R B, Gilman J J and Tolbert S H 2005 Science 308 1268
    [9] Young A F, Sanloup C, Gregoryanz E, Scandolo S, Hem-ley R J and Mao H K 2006 Phys. Rev. Lett. 96 155501
    [10] 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
    [11] 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
    [12] Yu R, Zhan Q and De Jonghe L C 2007 Angew. Chem. Int. Ed. 46 1136
    [13] Wang Y X, Arai M, Sasaki T and Fan C Z 2007 Phys. Rev. B 75 104110
    [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] Suzuki K, Kaneko T, Yoshida H, Morita H and Fujimori H 1995 J. Alloys Compd. 224 232
    [16] Finnie L N 1962 J. Less-Common Met. 4 24
    [17] Korst W L, Finnie L N and Searcy A W 1957 J. Phys. Chem. 61 1541
    [18] Liang Y, Li C, Guo W and Zhang W 2009 Phys. Rev. B 79 024111
    [19] Fasiska E J 1972 Phys. Status Solidi A 10 169
    [20] Guo X, Xu B, He J, Yu D, Liu Z and Tian Y 2008 Appl. Phys. Lett. 93 041904
    [21] Allevato C E and Vining C B 1993 J. Alloys Compd. 200 99
    [22] Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
    [23] Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
    [24] Vanderbilt D 1990 Phys. Rev. B 41 7892
    [25] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
    [26] Pfrommer B G, C?té M, Louie S G and Cohen M L 1997 J. Comp. Phys. 131 233
    [27] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
    [28] 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
    [29] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
    [30] Pugh S F 1954 Philos. Mag. 45 833
    [31] Gao F, He J, Wu E, Liu S, Yu D, Li D, Zhang S and Tian Y 2003 Phys. Rev. Lett. 91 015502
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