Theoretical Calculations for Elastic and Thermodynamic Properties of NbN₂ under High Pressure

• Authors: Bao-Sen Hou , Ke Liu , Xiao-Chun Mao , Jiao Tan , Xiao-Lin Zhou
• Languages of publication: EN

Abstracts

EN

The structural and elastic properties of NbN₂ at high pressures were investigated through the first-principles calculation. Results indicate that NbN₂ is a potential hard material. NbN₂ meets mechanical stability criteria and possesses ductility within the pressure of 100 GPa. The elastic anisotropy under high pressure was achieved by the elastic anisotropy factors, which reduce with increasing pressure. Using the quasi-harmonic Debye model, we also investigated the thermodynamic properties of NbN₂.

Keywords

EN

high temperature and high pressure; elastic constants; anisotropy; Debye temperature; NbN₂

• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 132
• Issue: 4
• Pages: 1363-1370

Dates

published

2017-10

received

2017-03-31

(unknown)

2017-07-29

Contributors

author

Bao-Sen Hou

• College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, P.R. China

author

Ke Liu

• College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, P.R. China
• School of Micro-Electronics and Solid-State Electronics, University of Electronic Science and Technology, Chengdu 610054, P.R. China

author

Xiao-Chun Mao

• College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, P.R. China

author

Jiao Tan

• College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, P.R. China

author

Xiao-Lin Zhou

• College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, P.R. China

References

• [1] A.Y. Liu, M.L. Cohen, Science 245, 841 (1989), doi: 10.1126/science.245.4920.841
• [2] J.L. He, L.C. Guo, D.L. Yu, R.P. Liu, Y.J. Tian, H. Tian, Appl. Phys. Lett. 85, 5571 (2004), doi: 10.1063/1.1832756
• [3] Y. Liang, C. Li, W. Guo, W. Zhang, Phys. Rev. B 79, 024111 (2009), doi: 10.1103/PhysRevB.79.024111
• [4] E. Gregoryanz, C. Sanloup, M. Somayazulu, J. Badro, G. Fiquet, H.K. Mao, R.J. Hemley, Nat. Mater. 3, 294 (2004), doi: 10.1038/nmat1115
• [5] J.C. Crowhurst, A.F. Goncharov, B. Sadigh, C.L. Evans, P.G. Morrall, J.L. Ferreira, A.J. Nelson, Science 311, 1275 (2006), doi: 10.1126/science.1121813
• [6] A.F. Young, C. Sanloup, E. Gregoryanz, S. Scandolo, R.J. Hemley, H.K. Mao, Phys. Rev. Lett. 96, 155501 (2006), doi: 10.1103/PhysRevLett.96.155501
• [7] J.C. Crowhurst, A.F. Goncharov, B. Sadigh, J.M. Zaug, D. Aberg, Y. Meng, V.B. Prakapenka, J. Mater. Res. 23, 1 (2008), doi: 10.1557/JMR.2008.0027
• [8] A. Friedrich, B. Winkler, E.A. Juarez-Arellano, L. Bayarjargal, Materials 4, 1648 (2011), doi: 10.3390/ma4101648
• [9] X.J. Chen, V.V. Struzhkin, Z. Wu, M. Somayazulu, J. Qian, S. Kung, A.N. Christensen, Y. Zhao, R.E. Cohen, H.K. Mao, R.J. Hemley, Proc. Natl. Acad. Sci. U.S.A. 102, 3198 (2005), doi: 10.1073/pnas.0500174102
• [10] C. Jiang, Z. Lin, Y. Zhao, Scr. Mater. 63, 532 (2010), doi: 10.1016/j.scriptamat.2010.05.022
• [11] Z.L. Zhao, K. Bao, F.B. Tian, X.L. Jin, D.F. Duan, D. Li, X.L. Huang, B.B. Liu, T. Cui, Phys. Chem. Chem. Phys. 17, 22837 (2015), doi: 10.1039/C5CP02381E
• [12] R. Hao, X. Zhang, J. Qin, S. Zhang, J. Ning, N. Sun, M. Ma, R. Liu, RSC Adv. 5, 36779 (2015), doi: 10.1039/c5ra15992j
• [13] M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys. Condens. Matter 14, 2717 (2002), doi: 10.1088/0953-8984/14/11/301
• [14] D. Vanderbilt, Phys. Rev. B 41, 7892 (1990), doi: 10.1103/PhysRevB.41.7892
• [15] D.R. Hamann, M. SchlÜter, C. Chiang, Phys. Rev. Lett. 43, 1494 (1979), doi: 10.1103/PhysRevLett.43.1494
• [16] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [17] S.H. Vosko, L. Wilk, M. Nussair, Can. J. Phys. 58, 1200 (1980), doi: 10.1139/p80-159
• [18] B.G. Pfrommer, M. Côté, S.G. Louie, M.L. Cohen, J. Comp. Physiol. 131, 233 (1997), doi: 10.1006/jcph.1996.5612
• [19] K. Liu, S.M. Wang, X.L. Zhou, J. Chang, J. Appl. Phys. 114, 063512 (2013), doi: 10.1063/1.4817904
• [20] J. Chang, G.P. Zhao, X.L. Zhou, K. Liu, L.Y. Lu, J. Appl. Phys. 112, 083519 (2012), doi: 10.1063/1.4759279
• [21] B. Dong, X.L. Zhou, K. Liu, J. Chang, J. Appl. Phys. 116, 053511 (2014), doi: 10.1063/1.4891823
• [22] R. Hill, Proc. Phys. Soc. Lond. 65, 350 (1952), doi: 10.1088/0370-1298/65/5/307
• [23] Z.J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, J. Liu, J. Meng, Phys. Rev. B 76, 054115 (2007), doi: 10.1103/PhysRevB.76.054115
• [24] M.A. Blanco, E. Francisco, V. Luańa, Comput. Phys. Commun. 158, 57 (2004), doi: 10.1016/j.comphy.2003.12.001
• [25] A.A. Maradudin, E.W. Montroll, G.H. Weiss, I.P. Ipatova, Theory of Lattice Dynamics in the Harmonic Approximation, Academic Press, New York 1971, doi: 10.1107/S0567739473000859
• [26] M.A. Blanco, A.M. Pendás, E. Francisco, J.M. Recio, R. Franco, J. Mol. Struct. 368, 245 (1996), doi: 10.1016/S0166-1280(96)90571-0
• [27] M. Flórez, J.M. Recio, E. Francisco, M.A. Blanco, A.M. Pendás, Phys. Rev. B 66, 144112 (2002), doi: 10.1103/PhysRevB.66.144112
• [28] E. Francisco, M.A. Blanco, G. Sanjurjo, Phys. Rev. B 63, 094107 (2001), doi: 10.1103/PhysRevB.63.094107
• [29] B. Dong, K. Liu, X.L. Zhou, J. Tan, X.C. Mao, J. Chang, Phys. Status Solidi B 253, 527 (2016), doi: 10.1002/pssb.201552545
• [30] C. Stampfl, W. Mannstadt, R. Asahi, A.J. Freeman, Phys. Rev. B 63, 155106 (2001), doi: 10.1103/PhysRevB.63.155106
• [31] V.V. Brazhkin, A.G. Lyapin, R.J. Hemley, Philos. Mag. A 82, 231 (2002), doi: 10.1080/01418610208239596
• [32] R.B. Kaner, J.J. Gilman, S.H. Tolbert, Science 308, 1268 (2005), doi: 10.1126/science.1109830
• [33] F.M. Gao, Phys. Rev. B 73, 132104 (2006), doi: 10.1103/PhysRevB.73.140102
• [34] X.P. Du, Y.X. Wang, V.C. Lob, Phys. Lett. A 374, 2569 (2010), doi: 10.1016/j.physleta.2010.04.020
• [35] H.Y. Gou, L. Hou, J.W. Zhang, G.F. Sun, L.H. Gao, F.M. Gao, Appl. Phys. Lett. 89, 141910 (2006), doi: 10.1063/1.2359434
• [36] S.F. Pugh, Philos. Mag. 45, 823 (1954), doi: 10.1080/14786440808520496
• [37] J.J. Lewandowski, W.H. Wang, A.L. Greer, Philos. Mag. Lett. 85, 77 (2005), doi: 10.1080/09500830500080474
• [38] O.L. Anderson, J. Phys. Chem Solids 24, 909 (1963), doi: 10.1016/0022-3697(63)90067-2
• [39] J. Jia, D. Zhou, J. Zhang, F. Zhang, Z. Lu, C. Pu, Comput. Mater. Sci. 95, 228 (2014), doi: 10.1016/j.commatsci.2014.07.044
• [40] Y.H. Duan, Y. Sun, M.J. Peng, S.G. Zhou, J. Alloys Comp. 595, 14 (2014), doi: 10.1016/j.jallcom.2014.01.108
• [41] S.I. Ranganathan, M. Ostoja-Starzewski, Phys. Rev. Lett. 101, 055504 (2008), doi: 10.1103/PhysRevLett.101.055504
• [42] P. Ravindran, L. Fast, P. Korzhavyi, B. Johansson, J. Wills, O. Eriksson, J. Appl. Phys. 84, 4891 (1998), doi: 10.1063/1.368733
• [43] M. Rajagopalan, S.P. Kumar, R. Anuthama, Physica B 405, 1817 (2010), doi: 10.1016/j.physb.2010.01.053
• [44] G. Yi, X. Zhang, J. Qin, J. Ning, S. Zhang, M. Ma, R. Liu, J. Alloys Comp. 640, 455 (2015), doi: 10.1016/j.jallcom.2015.03.198
• [45] X.Y. Zhang, J.Q. Qin, J.L. Ning, X.W. Sun, X.T. Li, M.Z. Ma, R.P. Liu, J. Appl. Phys. 114, 183517 (2013), doi: 10.1063/1.4829926

Identifiers

DOI

10.12693/APhysPolA.132.1363