Mechanical and Electronic Properties of Iridium Nitride
LIU Qiang, PENG Wei-Min, PENG Feng**
College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022
Abstract ：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.
:
62.20.-x
(Mechanical properties of solids)
61.50.Ah
(Theory of crystal structure, crystal symmetry; calculations and modeling)
71.20.Be
(Transition metals and alloys)
64.30.Ef
(Equations of state of pure metals and alloys)
[1] Gou H Y, Gao F M, Zhang J W and Li Z P 2011 Chin. Phys. B 20 016201 2009 Inorg. Chem. 48 581 2010 J. Superhard Mater. 32 148 2001 Appl. Phys. Lett. 78 1385 1978 Nature 274 792 2006 Internat. J. Refract. Met. Hard Mater. 24 1 2001 Annu. Rev. Mater. Res. 31 1 2005 Science 308 1268 2006 Phys. Rev. Lett. 96 155501 2006 Science 311 1275 2008 J. Mater. Res. 23 1 2007 Angew. Chem. Int. Ed. 46 1136 2007 Phys. Rev. B 75 104110 2007 Phys. Rev. B 76 054115 1995 J. Alloys Compd. 224 232 1962 J. Less-Common Met. 4 24 1957 J. Phys. Chem. 61 1541 2009 Phys. Rev. B 79 024111 1972 Phys. Status Solidi A 10 169 2008 Appl. Phys. Lett. 93 041904 1993 J. Alloys Compd. 200 99 1964 Phys. Rev. B 136 864 1965 Phys. Rev. A 140 1133 1990 Phys. Rev. B 41 7892 1996 Phys. Rev. Lett. 77 3865 1997 J. Comp. Phys. 131 233 1976 Phys. Rev. B 13 5188 2002 J. Phys.: Condens. Matter 14 2717 2008 Phys. Rev. B 78 134106 Philos. Mag. 45 8332003 Phys. Rev. Lett. 91 015502
[1]
.
[2]
.
[3]
.
[4]
.
[5]
.
[6]
.
[7]
.
[8]
.
[9]
.
[10]
.
[11]
.
[12]
.
[13]
.
[14]
.
[15]
.
2014, Vol. 31 
