Elastic Anisotropic and Thermodynamic Properties of Two BC₇ Phases

• Authors: Mengjiang Xing , Binhua Li , Zhengtao Yu , Qi Chen
• Languages of publication: EN

Abstracts

EN

The structural, elastic, anisotropic, and thermodynamic properties of P3m1-BC₇ and Pmm2-BC₇ have been studied in this paper utilizing first-principles calculations. In comparison with the elastic properties of Pmm2-BC₇, P3m1-BC₇ exhibits slightly higher values in bulk modulus and B/G, with similar values in shear modulus, the Young modulus, and the Poisson ratio. The calculated Pugh modulus ratio (B/G) and the Poisson ratio demonstrates P3m1-BC₇ from brittle to ductile at 93.60 and 93.73 GPa, respectively. Calculations of shear anisotropic factor, universal elastic anisotropy index, shear modulus, the Young modulus, and the Poisson ratio for BC₇ then demonstrate that Pmm2-BC₇ exhibits a larger elastic anisotropy than P3m1-BC₇. Quasi-harmonic Debye model is finally applied to investigate the Debye temperature, the coefficient of thermal expansion, heat capacity and Grüneisen parameter of Pmm2-BC₇ and P3m1-BC₇.

Keywords

EN

ab initio; elastic properties; anisotropic properties; thermodynamic properties

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 132
• Issue: 4
• Pages: 1340-1346

Dates

published

2017-10

received

2016-12-25

(unknown)

2017-06-21

Contributors

author

Mengjiang Xing

• Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, PR China

author

Binhua Li

• Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, PR China

author

Zhengtao Yu

• Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, PR China

author

Qi Chen

• Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming, 650051, PR China

References

• [1] R.B. Kaner, J.J. Gilman, S.H. Tolbert, Science 308, 1268 (2005), doi: 10.1126/science.1109830
• [2] V.L. Solozhenko, O.O. Kurakevych, D. Andrault, Y. Le Godec, M. Mezouar, Phys. Rev. Lett. 102, 015506 (2009), doi: 10.1103/PhysRevLett.102.015506
• [3] M. Calandra, F. Mauri, Phys. Rev. Lett. 101, 016401 (2008), doi: 10.1103/PhysRevLett.101.016401
• [4] C. Jiang, Z.J. Lin, Y.S. Zhao, Phys. Rev. B 80, 184101 (2009), doi: 10.1103/PhysRevB.80.184101
• [5] Y.C. Liang, W.Q. Zhang, J.Z. Zhao, L.F. Chen, Phys. Rev. B 80, 113401 (2009), doi: 10.1103/PhysRevB.80.113401
• [6] Y.S. Yao, J.S. Tse, D.D. Klug, Phys. Rev. B 80, 094106 (2009), doi: 10.1103/PhysRevB.80.094106
• [7] J.E. Lowther, 17, 3221 J. Phys. Condens. Matter , (2005), doi: 10.1088/0953-8984/17/21/016
• [8] Q.A. Li, H. Wang, Y.J. Tian, Y. Xia, T.A. Cui, J.L. He, Y.M. Ma, G.T. Zou, J. Appl. Phys. 108, 5 (2010), doi: 10.1063/1.3452374
• [9] P.V. Zinin, L.C. Ming, I. Kudryashov, N. Konishi, S.K. Sharma, J. Raman Spectrosc. 38, 1362 (2007), doi: 10.1002/jrs.1776
• [10] P.V. Zinin, L.C. Ming, I. Kudryashov, N. Konishi, M.H. Manghnani, S.K. Sharma, J. Appl. Phys. 100, 013516 (2006), doi: 10.1063/1.2209170
• [11] E.A. Ekimov, V.A. Sidorov, E.D. Bauer, N.N. Mel'nik, N.J. Curro, J.D. Thompson, S.M. Stishov, Nature 428, 542 (2004), doi: 10.1038/nature02449
• [12] J.E. Moussa, M.L. Cohen, Phys. Rev. B 77, 064518 (2008), doi: 10.1103/PhysRevB.77.064518
• [13] V.L. Solozhenko, O.O. Kurakevych, D. Andrault, Y. Le Godec, M. Mezouar, Phys. Rev. Lett. 102, 015506 (2009), doi: 10.1103/PhysRevLett.102.015506
• [14] L.F. Xu, Z.S. Zhao, Q.Q. Wang, L.M Wang, B. Xu, J.L. He, Y.J. Tian, J. Appl. Phys. 110, 013501 (2011), doi: 10.1063/1.3601349
• [15] M. Zhang, H.Y. Liu, Q. Li, B. Gao, Y.C. Wang, H.D. Li, C.F. Chen, Y.M. Ma, Phys. Rev. Lett. 114, 015502 (2015), doi: 10.1103/PhysRevLett.114.015502
• [16] W.J. Zhao, Y.X. Wang, Solid State Commun. 151, 478 (2011), doi: 10.1016/j.ssc.2010.12.032
• [17] H.Y. Liu, Q. Li, L. Zhu, Y.M. Ma, Phys. Lett. A 375, 771 (2011), doi: 10.1016/j.physleta.2010.12.034
• [18] H.Y. Liu, Q. Li, L. Zhu, Y.M. Ma, Solid State Commun. 151, 716 (2011), doi: 10.1016/j.ssc.2011.02.013
• [19] P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964), doi: 10.1103/PhysRev.136.B864
• [20] W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965), doi: 10.1103/PhysRev.140.A1133
• [21] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [22] D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45, 566 (1980), doi: 10.1103/PhysRevLett.45.566
• [23] J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981), doi: 10.1103/PhysRevB.23.5048
• [24] S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, M.C. Payne, Z. Kristallogr. 220, 567 (2005), doi: 10.1524/zkri.220.5.567.65075
• [25] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976), doi: 10.1103/PhysRevB.13.5188
• [26] F. Birch, J. Geophys. Res. Solid Earth 83, 1257 (1978), doi: 10.1029/JB083iB03p01257
• [27] Q.Y. Fan, Q. Wei, C.C. Chai, H.Y. Yan, M.G. Zhang, Z.Z. Lin, Z.X. Zhang, J.Q. Zhang, D.Y. Zhang, J. Phys. Chem. Solids 79, 89 (2015), doi: 10.1016/j.jpcs.2014.12.008
• [28] J.F. Nye, Physical Properties of Crystals, Oxford University Press, Oxford 1985
• [29] Q.Y. Fan, Q. Wei, H.Y. Yan, M.G. Zhang, D.Y. Zhang, J.Q. Zhang, Acta. Phys. Pol. A 126, 740 (2014), doi: 10.12693/APhysPolA.126.740
• [30] J.J. Lewandowski, W.H. Wang, A.L. Greer, Philos. Mag. Lett. 85, 77 (2005), doi: 10.1080/09500830500080474
• [31] S.F. Pugh, Philos. Mag. 45, 823 (1954), doi: 10.1080/14786440808520496
• [32] D. Connétable, O. Thomas, Phys. Rev. B 79, 094101 (2009), doi: 10.1103/PhysRevB.79.094101
• [33] Q.Y. Fan, Q. Wei, H.Y. Yan, M.G. Zhang, Z.X. Zhang, J.Q. Zhang, D.Y. Zhang, Comput. Mater. Sci. 85, 80 (2014), doi: 10.1016/j.commatsci.2013.12.045
• [34] A. Marmier, Z.A.D. Lethbridge, R.I. Walton, C.W. Smith, S.C. Parker, K.E. Evans, Comput. Phys. Commun. 181, 2102 (2010), doi: 10.1016/j.cpc.2010.08.033
• [35] A.O. Lyakhov, A.R. Oganov, Phys. Rev. B 84, 092103 (2011), doi: 10.1103/PhysRevB.84.092103
• [36] K. Li, X. Wang, F. Zhang, D. Xue, Phys. Rev. Lett. 100, 235504 (2008), doi: 10.1103/PhysRevLett.100.235504
• [37] I.D. Brown, Acta Crystallogr. B 48, 553 (1992), doi: 10.1107/S0108768192002453
• [38] C.A. Brookes, E.J. Brookes, Diamond Relat. Mater. 1, 13 (1991), doi: 10.1016/0925-9635(91)90006-V
• [39] M.A. Blanco, E. Francisco, V. Luańa, Comput. Phys. Commun. 158, 57 (2004), doi: 10.1016/j.comphy.2003.12.001
• [40] Q.Y. Fan, C.C. Chai, Q. Wei, Y.T. Yang, Q. Yang, P.Y. Chen, M.J. Xing, J.Q. Zhang, R.H. Yao, J. Solid State Chem. 233, 471 (2016), doi: 10.1016/j.jssc.2015.11.021
• [41] F. Peng, H.Z. Fu, X.L. Cheng, Physica B 400, 83 (2007), doi: 10.1016/j.physb.2007.06.020
• [42] Q.Y. Fan, Q. Wei, C.C. Chai, H.Y. Yan, M.G. Zhang, Z.X. Zhang, J.Q. Zhang, D.Y. Zhang, Ind. J. Pure Appl. Phys. 54, 227 (2016) http://hdl.handle.net/123456789/34142
• [43] M.J. Xing, B.H. Li, Chin. J. Phys. 52, 1812 (2014), doi: 10.6122/CJP.20140825A

Identifiers

DOI

10.12693/APhysPolA.132.1340