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

• Authors: He De-Chun , Peng Yong , Li Su-Yuan , He Yong-Lin
• 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

EN

62.20.-x; 62.20.de; 62.50.-p; 62.20.dq

Discipline

• 62.20.de: Elastic moduli
• 62.20.-x: Mechanical properties of solids
• 62.20.dq: Other elastic constants
• 62.50.-p: High-pressure effects in solids and liquids(for high pressure apparatus and techniques, see 07.35.+k; for high-pressure behavior of rocks and minerals, see 91.60.Gf; for pressure treatments, see 81.40.Vw in materials science; for effects of pressure on superconducting transition temperature, see 74.62.Fj)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 130
• Issue: 3
• Pages: 743-747

Dates

published

2016-09

received

2015-12-07

(unknown)

2016-05-10

Contributors

author

He De-Chun

• College of Physics and Electrical Engineering, Hexi University, Zhangye 734000, China

author

Peng Yong

• College of Physics and Electrical Engineering, Hexi University, Zhangye 734000, China

author

Li Su-Yuan

• College of Physics and Electrical Engineering, Hexi University, Zhangye 734000, China

author

He Yong-Lin

• 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

Identifiers

DOI

10.12693/APhysPolA.130.743