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Chinese Journal of High Pressure Physics  > 2019  >  33(4): 042401.
LEI Huiru, ZHANG Lihong. Elastic Properties of ReN2 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2019, 33(4): 042401. doi: 10.11858/gywlxb.20180647
Citation: LEI Huiru, ZHANG Lihong. Elastic Properties of ReN2 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2019, 33(4): 042401. doi: 10.11858/gywlxb.20180647
shu

Elastic Properties of ReN2 under High Pressure

doi: 10.11858/gywlxb.20180647

  • Department of Basic, Shanxi Institute of Technology, Yangquan 045000, China

  • Received Date: 08 Oct 2018
  • Rev Recd Date: 16 Nov 2018
    Abstract
  • Super hard materials have wide applications in industry, such as cutting tools, abrasive materials, wear resistant coatings. As one of the 5d transition metals double nitrogen compound, ReN2 contains both covalent bond, ionic bond and metallic bonding. In view of its many excellent physical properties, such as high hardness, high melting point and corrosion resistance, ReN2 earns much research interests. This article has calculated the structural properties of C2/m-ReN2 under zero temperature and zero pressure using the plane wave pseudo-potential method of density functional theory, and has studied the mechanical structure stability and elastic properties of C2/m-ReN2 under high pressure for the first time. The relations of the elastic constants, various modulus of elasticity, Debye temperature and the sound speed of C2/m-ReN2 with the pressure have obtained. In addition to the individual elastic constants, these quantities increase with the increase in pressure. In addition, we have also predicted the toughness and brittleness of C2/m-ReN2, and have estimated the Vickers hardness of C2/m-ReN2.

     

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  • [1]
    OYAMA S T. Crystal structure and chemical reactivity of transition metal carbides and nitrides [J]. Journal of Solid State Chemistry, 1992, 96(2): 442–445. doi: 10.1016/S0022-4596(05)80279-8
    [2]
    LÉVY F, HONES P, SCHMID P E, et al. Electronic states and mechanical properties in transition metal nitrides [J]. Surface and Coatings Technology, 1999, 120/121: 284–290. doi: 10.1016/S0257-8972(99)00498-3
    [3]
    IVANOVSKII A L. Platinum group metal nitrides and carbides: synthesis, properties and simulation [J]. Russian Chemical Reviews, 2009, 78(4): 303–318. doi: 10.1070/RC2009v078n04ABEH004036
    [4]
    GILMAN J J, CUMBERLAND R W, KANER R B. Design of hard crystals [J]. International Journal of Refractory Metals and Hard Materials, 2006, 24(1/2): 1–5.
    [5]
    HAINES J, LEGER J M, BOCQUILLON G. Synthesis and design of superhard materials [J]. Annual Review of Materials Research, 2001, 31(1): 1–23. doi: 10.1146/annurev.matsci.31.1.1
    [6]
    CROWHURST J C, GONCHAROV A F, SADIGH B, et al. Synthesis and characterization of the nitrides of platinum and iridium [J]. Science, 2006, 311(5765): 1275–1278. doi: 10.1126/science.1121813
    [7]
    GREGORYANZ E, SANLOUP C, SOMAYAZULU M, et al. Synthesis and characterization of a binary noble metal nitride [J]. Nature Materials, 2004, 3(5): 294–297. doi: 10.1038/nmat1115
    [8]
    YOUNG A F, SANLOUP C, GREGORYANZ E, et al. Synthesis of novel transition metal nitrides IrN2 and OsN2 [J]. Physical Review Letters, 2006, 96(15): 155501. doi: 10.1103/PhysRevLett.96.155501
    [9]
    ZHAO E, WU Z. Structural, electronic and mechanical properties of ReN2 from first principles [J]. Computational Materials Science, 2008, 44(2): 531–535. doi: 10.1016/j.commatsci.2008.04.016
    [10]
    LI Y, ZENG Z. New potential super-incompressible phase of ReN2 [J]. Chemical Physics Letters, 2009, 474(1/2/3): 93–96.
    [11]
    DU X P, WANG Y X, LO V C. Investigation of tetragonal ReN2 and WN2 with high shear moduli from first-principles calculations [J]. Physics Letters A, 2010, 374(25): 2569–2574. doi: 10.1016/j.physleta.2010.04.020
    [12]
    KAWAMURA F, YUSA H, TANIGUCHI T. Synthesis of rhenium nitride crystals with MoS2 structure [J]. Applied Physics Letters, 2012, 100(25): 251910. doi: 10.1063/1.4729586
    [13]
    WANG Y, YAO T, YAO J L, et al. Does the real ReN2 have the MoS2 structure? [J]. Physical Chemistry Chemical Physics, 2013, 15(1): 183–187. doi: 10.1039/C2CP43010J
    [14]
    WANG Y, LV J, ZHU L, et al. Crystal structure prediction via particle-swarm optimization [J]. Physical Review B, 2010, 82(9): 094116. doi: 10.1103/PhysRevB.82.094116
    [15]
    BOUHEMADOU A, KHENATA R. Pseudo-potential calculations of structural and elastic properties of spinel oxides ZnX2O4 (X= Al, Ga, In) under pressure effect [J]. Physics Letters A, 2006, 360(2): 339–343. doi: 10.1016/j.physleta.2006.08.008
    [16]
    LOUAIL L, MAOUCHE D, ROUMILI A, et al. Calculation of elastic constants of 4d transition metals [J]. Materials Letters, 2004, 58(24): 2975–2978. doi: 10.1016/j.matlet.2004.04.033
    [17]
    SEGALL M D, LINDAN P J D, PROBERT M J, et al. First-principles simulation:ideas, illustrations and the CASTEP code [J]. Journal of Physics: Condensed Matter, 2002, 14(11): 2717–2744. doi: 10.1088/0953-8984/14/11/301
    [18]
    VANDERBILT D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism [J]. Physical Review B, 1990, 41(11): 7892–7895. doi: 10.1103/PhysRevB.41.7892
    [19]
    PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple [J]. Physical Review Letters, 1996, 77(18): 3865–3868. doi: 10.1103/PhysRevLett.77.3865
    [20]
    PERDEW J P, CHEVARY J A, VOSKO S H, et al. Atoms, molecules, solids, and surfaces:Applications of the generalized gradient approximation for exchange and correlation [J]. Physical Review B, 1992, 46(11): 6671–6687. doi: 10.1103/PhysRevB.46.6671
    [21]
    PFROMMER B G, COTE M, LOUIE S G, et al. Relaxation of crystals with the quasi-Newton method [J]. Journal of Computational Physics, 1997, 131(1): 233–240. doi: 10.1006/jcph.1996.5612
    [22]
    MONKHORST H J, PACK J D. Special points for Brillouin-zone integrations [J]. Physical Review B, 1976, 13(12): 5188–5192. doi: 10.1103/PhysRevB.13.5188
    [23]
    WALLACE D C. Thermodynamics of crystals [M]. New York: Wiley, 1972: 582.
    [24]
    WANG J, LI J, YIP S, et al. Mechanical instabilities of homogeneous crystals [J]. Physical Review B, 1995, 52(17): 12627–12635. doi: 10.1103/PhysRevB.52.12627
    [25]
    BARRON T H K, KLEIN M L. Second-order elastic constants of a solid under stress [J]. Proceedings of the Physical Society, 1965, 85(3): 523–532. doi: 10.1088/0370-1328/85/3/313
    [26]
    BIRCH F. Finite elastic strain of cubic crystals [J]. Physical Review, 1947, 71(11): 809–824. doi: 10.1103/PhysRev.71.809
    [27]
    ZHAO Z L, BAO K, LI D, et al. Nitrogen concentration driving the hardness of rhenium nitrides [J]. Scientific Reports, 2014, 4(1): 4797.
    [28]
    WATT J P. Hashin-Shtrikman bounds on the effective elastic moduli of polycrystals with orthorhombic symmetry [J]. Journal of Applied Physics, 1979, 50(10): 6290–6295. doi: 10.1063/1.325768
    [29]
    HILL R. The elastic behaviour of a crystalline aggregate [J]. Proceedings of the Physical Society, Section A, 1952, 65(5): 349. doi: 10.1088/0370-1298/65/5/307
    [30]
    PUGH S F.XCII Relations between the elastic moduli and the plastic properties of polycrystalline pure metals [J]. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 1954, 45(367): 823–843. doi: 10.1080/14786440808520496
    [31]
    FRANTSEVICH I N, VORONOV F F, BOKUTA S A. Elastic constants and elastic moduli of metals and insulators [M]. Kiev: Naukova Dumka, 1983: 60–180.
    [32]
    IVANOVSKII A L. Microhardness of compounds of rhenium with boron, carbon, and nitrogen [J]. Journal of Superhard Materials, 2012, 34(2): 75–80. doi: 10.3103/S1063457612020013
    [33]
    TIAN Y J, XU B, ZHAO Z S. Microscopic theory of hardness and design of novel superhard crystals [J]. International Journal of Refractory Metals and Hard Materials, 2012, 33: 93–106. doi: 10.1016/j.ijrmhm.2012.02.021
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