Abstract
The first-principles calculations are carried out to investigate the structural, elastic, electronic, optical, vibrational and thermodynamic properties of superhard diamond-like BC5 (d-BC5). The structural stability of BC5 is examined for previously proposed and several probable phases including F-43m, P6/mmm, Cmcm, Pnma, P-1, P3m1, Imm2, I-4m2 and Pmma. The most energetically stable phase is predicted to be Pmma. Computed bulk modulus B, shear modulus G, elastic constant C 44 and theoretical Vickers hardness H confirm that BC5 is an ultra-incompressible and superhard material. The electronic character analysis reveals the metallicity of BC5, indicating that a strong covalent bond network through sp 3 hybridization is the origin of its excellent mechanical properties. However, P-1 is found to be dynamically stable, contrary to the other study. Therefore, the phonon, thermodynamic and electronic properties of P-1 which are not available in the literature are discussed. The calculated physical parameters are in good agreement with the theoretical and experimental results. This work is expected to provide a useful guide for designing novel boride materials having superior mechanical performance.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
H.J. McSkimin and P. Andreatch, J. Appl. Phys. 43, 2944 (1972).
R. Vogelgesang, A.K. Ramdas, S. Rodriguez, M. Grimsditch, and T.R. Anthony, Phys. Rev. B 54, 3989 (1996).
F. Occelli, P. Loubeyre, and R. LeToullec, Nat. Mater. 2, 151 (2003).
M.H. Nazaré and A.J. Neves, Properties, Growth and Applications of Diamond, 1st ed. (London: INSPEC, IEE, 2001), pp. 349–431.
A. Upadhyay, A.K. Singh, and A. Kumar, Comput. Mater. Sci. 89, 257 (2014).
H.-J. Cui, X.-L. Sheng, Q.-B. Yan, Z.-G. Zhu, Q.-R. Zheng, and G. Su, Comput. Mater. Sci. 98, 129 (2015).
E.A. Ekimov, V.A. Sidorov, E.D. Bauer, N.N. Melnik, N.J. Curro, J.D. Thompson, and S.M. Stishov, Nature 428, 542 (2004).
J.E. Moussa and M.L. Cohen, Phys. Rev. B 77, 064518 (2008).
H.-Y. Chung, M.B. Weinberger, J.B. Levine, A. Kavner, J.-M. Yang, S.H. Tolbert, and R.B. Kaner, Science 316, 436 (2007).
D.M. Teter and R.J. Hemley, Science 271, 53 (1996).
V.L. Solozhenko, N.A. Dubrovinskaia, and L.S. Dubrovinsky, Appl. Phys. Lett. 85, 1508 (2004).
P.V. Zinin, L.C. Ming, I. Kudryashov, N. Konishi, M.H. Manghnani, and S.K. Sharma, J. Appl. Phys. 100, 013516 (2006).
J.E. Lowther, J. Phys. Condens. Matter 17, 3221 (2005).
S. Chen and X.G. Gong, Phys. Rev. Lett. 98, 015502 (2007).
V.L. Solozhenko, D. Andrault, G. Fiquet, M. Mezouar, and D.C. Rubie, Appl. Phys. Lett. 78, 1385 (2001).
Y. Zhao, D.W. He, L.L. Daemen, T.D. Shen, R.B. Schwarz, Y. Zhu, D.L. Bish, J. Huang, J. Zhang, G. Shen, J. Qian, and T.W. Zerda, J. Mater. Res. 17, 3139 (2002).
N.V. Novikov, J. Mater. Proc. Technol. 161, 169 (2005).
S. Vepřek, J. Vac. Sci. Technol. A 17, 2401 (1999).
E. Knittle, R.B. Kaner, R. Jeanloz, and M.L. Cohen, Phys. Rev. B 51, 12149 (1995).
K. Sakaushi and M. Antonietti, Bull. Chem. Soc. Jpn. 88, 386 (2015).
R. Kumar and A. Parashar, Nanoscale 8, 22 (2016).
H. Zhang, C.J. Tong, Y. Zhang, Y.N. Zhang, and L.M. Liu, J. Mater. Chem. A 3, 9632 (2015).
S.Y. Yuan, J.L. Bao, L.N. Wang, Y.Y. Xia, D.G. Truhlar, and Y.G. Wang, Adv. Energy Mater. 6, 1501733 (2016).
V.L. Solozhenko, O.O. Kurakevych, D. Andrault, Y.L. Godec, and M. Mezouar, Phys. Rev. Lett. 102, 015506 (2009).
Q. Hu, Q. Wu, Y. Ma, L. Zhang, Z. Liu, J. He, H. Sun, H.-T. Wang, and Y. Tian, Phys. Rev. B 73, 214116 (2006).
R.F. Zhang, S. Veprek, and A.S. Argon, Phys. Rev. B 80, 233401 (2009).
N. Nakae, J. Ishisada, H. Dekura, and K. Shirai, J. Phys. Conf. Ser. 215, 012116 (2010).
Y.-J. Wang and C.-Y. Wang, J. Appl. Phys. 106, 043513 (2009).
M. Calandra and F. Mauri, Phys. Rev. Lett. 101, 016401 (2008).
P. Lazar and R. Podloucky, Appl. Phys. Lett. 94, 251904 (2009).
Y. Yao, J.S. Tse, and D.D. Klug, Phys. Rev. B 80, 094106 (2009).
Y.C. Liang, W.Q. Zhang, J.Z. Zhao, and L.F. Chen, Phys. Rev. B 80, 113401 (2009).
C. Jiang, Z. Lin, and Y. Zhao, Phys. Rev. B 80, 184101 (2009).
S.M. Nkambule and J.E. Lowther, Solid State Commun. 150, 133 (2010).
S. Xi, Chin. Phys. Lett. 27, 016101 (2010).
Q. Li, H. Wang, Y. Tian, Y. Xia, T. Cui, J. He, Y. Ma, and G. Zou, J. Appl. Phys. 108, 023507 (2010).
W.J. Zhao and Y.X. Wang, Solid State Commun. 151, 478 (2011).
Q. Zhang, S.M. Wang, and Y.C. Liang, J. Zhejiang Univ. Sci. A (Appl. Phys. Eng.) 12, 177 (2011).
J.-D. Zhang and X.-L. Cheng, Comput. Mater. Sci. 50, 2249 (2011).
J.-D. Zhang, X.-L. Cheng, and D.-H. Li, Phys. B 406, 2574 (2011).
D.-H. Li, W.-J. Su, and X.-L. Zhu, Acta Phys. Sin. 61, 023103 (2012).
A.S. Mikhaylushkin, X. Zhang, and A. Zunger, Phys. Rev. B 87, 094103 (2013).
M.M. Li, X. Fan, and W.T. Zheng, J. Phys. Condens. Matter 25, 425502 (2013).
P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
P.E. Blöchl, Phys. Rev. B 50, 17953 (1994).
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
Y.L. Page and P. Saxe, Phys. Rev. B 65, 104104 (2002).
M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos, and B.M. Klein, Phys. Rev. B 41, 10311 (1990).
S.Q. Wang and H.Q. Ye, Phys. Status Solidi (b) 240, 45 (2003).
F.P. Bundy, W.A. Bassett, M.S. Weathers, R.J. Hemley, H.K. Mao, and A.F. Goncharov, Carbon 34, 141 (1996).
F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944).
R.J. Angel, High-Pressure Crystallography, ed. A. Katrusiak and P. McMillan (Dordrecht: Springer, 2004), p. 21.
F. Mouhat and F.-X. Coudert, Phys. Rev. B 90, 224104 (2014).
W. Voigt, Lehrbuch der Kristallphysik, 1st ed. (Leipzig: Teubner, 1928).
W. Voigt, Wied. Ann. 38, 573 (1889).
A. Reuss and Z. Angew, Math. Mech. 9, 49 (1929).
R. Hill, Proc. Phys. Soc. Lond. 65, 349 (1952).
S.F. Pugh, Philos. Mag. (Ser. 7) 45, 823 (1954).
X.-Q. Chen, H. Niu, D.Z. Li, and Y.Y. Li, Intermetallics 19, 1275 (2011).
V. Kanyanta, Microstructure-Property Correlations for Hard, Superhard, and Ultrahard Materials, ed. V. Kanyanta (Cham: Springfield, 2016), p. 4.
D.G. Pettifor, Mater. Sci. Technol. 8, 345 (1992).
R.A. Johnson, Phys. Rev. B 37, 3924 (1988).
S. Adachi, Properties of Group-IV, III-V and II-VI Semiconductors, 1st ed. (Chichester: Wiley, 2005), pp. 213–214.
P. Ravindran, A. Delin, B. Johansson, O. Eriksson, and J.M. Wills, Phys. Rev. B 59, 1776 (1999).
A. Togo, L. Chaput, I. Tanaka, and G. Hug, Phys. Rev. B 81, 174301 (2010).
A. Togo and I. Tanaka, Scr. Mater. 108, 1 (2015).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Alp, I.O., Ciftci, Y.O. Physical Properties of Superhard Diamond-Like BC5 from a First-Principles Study. J. Electron. Mater. 47, 272–284 (2018). https://doi.org/10.1007/s11664-017-5762-8
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11664-017-5762-8