PL EN


Preferences help
enabled [disable] Abstract
Number of results
2016 | 130 | 3 | 743-747
Article title

First-Principles Calculations on Phase Transition and Elastic Properties of CoN

Content
Title variants
Languages of publication
EN
Abstracts
EN
The structural phase transition and elastic properties of CoN are investigated by ab initio plane-wave pseudopotential density function theory method. The equilibrium lattice parameters a₀, elastic constants C_{ij}, bulk modulus B₀ and its derivative B'₀ are calculated. From the usual condition of equal enthalpy, the phase transition of CoN from zinc-blende to rocksalt structure occurs at 35.4 GPa with a volume collapse of about 15.6%, consistent with the calculated result 36 GPa (FP-LDA), but an uncertainty is about 4.4 GPa compared with the 31 GPa (ASA-GGA). All three independent elastic constants, C₁₁, C₁₂, and C₄₄ for CoN are calculated from direct computation of stresses generated by small strains. Both C₁₂ and C₄₄ are less sensitive to pressure as compared with C₁₁. The calculated conclusions offer theoretical data for the further research of the mechanical properties for CoN.
Keywords
Contributors
author
  • College of Physics and Electrical Engineering, Hexi University, Zhangye 734000, China
author
  • College of Physics and Electrical Engineering, Hexi University, Zhangye 734000, China
author
  • College of Physics and Electrical Engineering, Hexi University, Zhangye 734000, China
author
  • College of Physics and Electrical Engineering, Hexi University, Zhangye 734000, China
References
  • [1] D. Andriamandroso, G. Demazeau, M. Pouchard, P. Hagenmuller, J. Solid State Chem. 54, 54 (1984), doi: 10.1016/0022-4596(84)90130-0
  • [2] S. Matar, P. Mohn, G. Demazeau, B. Siberchicot, J. Phys. (France) 49, 1761 (1988), doi: 10.1051/jphys:0198800490100176100
  • [3] S. Ishida, K. Kitawatase, J. Magn. Magn. Mater. 104, 1933 (1992), doi: 10.1016/0304-8853(92)91610-6
  • [4] A. Sakuma, J. Magn. Magn. Mater. 88, 369 (1990), doi: 10.1016/0304-8853(90)90660-I
  • [5] R. Coehoorn, G.H.O. Daalderop, H.J.F. Jansen, Phys. Rev. B 48, 3830 (1993), doi: 10.1103/PhysRevB.48.3830
  • [6] S.F. Matar, A. Houari, M.A. Belkhir, Phys. Rev. B 75, 245109 (2007), doi: 10.1103/PhysRevB.75.245109
  • [7] M. Hasegawa, T. Yagi, Solid State Commun. 135, 294 (2005), doi: 10.1016/j.ssc.2005.05.009
  • [8] W. De La Cruz, O. Contreras, G. Soto, E. Perez-Tijerina, Rev. Mex. Fis. 52, 409 (2006) http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2006000500004
  • [9] O. Schmidt-Dumont, N. Kron, Angew. Chem. 67, 231 (1955), doi: 10.1002/ange.19550670805
  • [10] T.B. Joyner, F.H. Verhoek, J. Am. Chem. Soc. 83, 1069 (1961), doi: 10.1021/ja01466a015
  • [11] K. Suzuki, T. Kaneko, H. Yoshida, H Morita, H. Fujimori, J. Alloys Comp. 224, 232 (1995) http://www.sciencedirect.com/science/article/pii/0925838895015612
  • [12] K. Suzuki, H. Morita, T. Kaneko, H. Yoshida, H. Fujimori, J. Alloys Comp. 201, 11 (1993), doi: 10.1016/0925-8388(93)90854-G
  • [13] Yifeng Shi, Ying Wan, Renyuan Zhang, Dongyuan Zhao, Adv. Funct. Mater. 18, 2436 (2008), doi: 10.1002/adfm.200800488
  • [14] H. Shimizu, M. Shirai, N. Zuzuki, J. Phys. Soc. Jpn. 67, 922 (1998), doi: 10.1143/JPSJ.67.922
  • [15] P. Lukashev, W.R.L. Lambrecht, Phys. Rev. B 70, 245205 (2004), doi: 10.1103/PhysRevB.70.245205
  • [16] Z.T.Y. Liu, X. Zhou, S.V. Khare, D. Gall, J. Phys. Condens. Matter 26, 025404 (2014), doi: 10.1088/0953-8984/26/2/025404
  • [17] H.R. Soni, V. Mankad, S.K. Gupta, P.K. Jha, J. Alloys Comp. 522, 106 (2012), doi: 10.1016/j.jallcom.2012.01.100
  • [18] W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965), doi: 10.1103/PhysRev.140.A1133
  • [19] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
  • [20] V. Milman, B. Winkler, J.A. White, C.J. Packard, M.C. Payne, E.V. Akhmatskaya, R.H. Nobes, Int. J. Quantum Chem. 77, 895 (2000), doi: 10.1002/(SICI)1097-461X(2000)77:5%3c895::AID-QUA10%3e3.0.CO;2-C
  • [21] J.D. Pack, H.J. Monkhorst, Phys. Rev. B 16, 1748 (1977), doi: 10.1103/PhysRevB.16.1748
  • [22] M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992), doi: 10.1103/RevModPhys.64.1045
  • [23] F. Birch, Phys. Rev. 71, 809 (1947), doi: 10.1103/PhysRev.71.809
  • [24] L. Liu, J.J. Wei, X.Y. An, X.M. Wang, H.N. Liu, W.D. Wu, Chin. Phys. B 20, 106201 (2011), doi: 10.1088/1674-1056/20/10/106201
  • [25] C.A. Ponce, R.A. Casali, M.A. Caravaca, J. Phys. Condens. Matter 20, 045213 (2008), doi: 10.1088/0953-8984/20/04/045213
  • [26] A. Bouhemadou, R. Khenata, M. Chegaar, S. Maabed, Phys. Lett. A 371, 337 (2007), doi: 10.1016/j.physleta.2007.06.030
  • [27] L. Fast, J.M. Wills, B. Johansson, O. Eriksson, Phys. Rev. B 51, 17431 (1995), doi: 10.1103/PhysRevB.51.17431
  • [28] W. Voigt, Lehrbuch der Kristallphysik (Handbook of Crystal Physics), Teubner, Leipzig 1928
  • [29] A. Reuss, Z. Angew. Math. Mech. 9, 49 (1929), doi: 10.1002/zamm.19290090104
  • [30] R. Hill, Phys. Soc. London 65, 350 (1952), doi: 10.1088/0370-1298/65/5/307
  • [31] G.V. Sin'ko, N.A. Smirnov, J. Phys. Condens. Matter 14, 6989 (2002), doi: 10.1088/0953-8984/14/29/301
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv130n314kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.