Advertisement

Structural, mechanical, and thermodynamic properties of R-3m ReB4 under high pressure

  • Jian-Li MaEmail author
  • Yi-Long Wu
  • Zhi-Fen Fu
  • Qun Wei
  • Zhang-Fu Yang
  • Juan Gao
  • Jian-Ping Zhou
Regular Article
  • 13 Downloads

Abstract

The structural, mechanical, and thermodynamic properties of R-3m ReB4 under high pressure were investigated by using the density functional theory in combination with the quasi-harmonic Debye model in this work. The calculated structure parameters and bulk moduli of R-3m ReB4 at zero pressure are in good agreement with previous theoretical data. The calculated single crystal elastic constants and phonon spectra revealed that R-3m ReB4 is mechanically and dynamically stable at least 100 GPa. The pressure dependence of elastic constants and elastic modulus (B, G, and E) have been determined. Based on the obtained elastic modulus, two theoretical models were used to predict the Vickers hardness of R-3m ReB4. Furthermore, through plotting the directional dependent of bulk moduli, Young’s moduli, and shear moduli, the elastic anisotropy has been investigated in detail. Moreover, using the quasi-harmonic Debye model, some basic thermodynamical quantities such as the heat capacity, Grüneisen parameter, and the thermal expansion coefficients of R-3m ReB4 were explored under high temperature and high pressure. The obtained results can provide valuable reference for future synthesis and application R-3m ReB4 material.

Graphical abstract

Keywords

Solid State and Materials 

References

  1. 1.
    R.B. Kaner, J.J. Gilman, S.H. Tolbert, Science 308, 1268 (2005) CrossRefGoogle Scholar
  2. 2.
    X. Yang, M. Yao, X. Wu, Phys. Rev. Lett. 118, 245701 (2017) ADSCrossRefGoogle Scholar
  3. 3.
    D. Wang, R. Shi, L.H. Gan, Chem. Phys. Lett. 669, 80 (2017) ADSCrossRefGoogle Scholar
  4. 4.
    A.M. Tehrani, J. Brgoch, J. Solid State Chem. 271, 47 (2019) ADSCrossRefGoogle Scholar
  5. 5.
    A.M. Tehrani, A.O. Oliynyk, M. Parry, Z. Rizvi, S. Couper, F. Lin, L. Miyagi, T.D. Sparks, J. Brgoch, J. Am. Chem. Soc. 140, 9844 (2018) CrossRefGoogle Scholar
  6. 6.
    G. Akopov, M.T. Yeung, C.L. Turner, R. Mohammadi, R.B. Kaner, J. Am. Chem. Soc. 138, 5714 (2016) CrossRefGoogle Scholar
  7. 7.
    G. Akopov, L.E. Pangilinan, R. Mohammadi, R.B. Kaner, APL Mater. 6, 070901 (2018) ADSCrossRefGoogle Scholar
  8. 8.
    Y.C. Liang, P. Qin, H.T. Jiang, L.Z. Zhang, J. Zhang, C. Tang, AIP Adv. 8, 045305 (2018) ADSCrossRefGoogle Scholar
  9. 9.
    P.R. Jothi, K. Yubuta, B.P.T. Fokwa, Adv. Mater. 30, 1704181 (2018) CrossRefGoogle Scholar
  10. 10.
    S. Rou, K.S.R. Chandran, J. Am. Ceram. Soc. 101, 4308 (2018) CrossRefGoogle Scholar
  11. 11.
    S.N. Dub, S.M. Sichkar, V.A. Belous, G.N. Tolmacheva, P.I. Loboda, Y.I. Bogomol, G.P. Kysla, J. Superhard Mater. 39, 308 (2017) CrossRefGoogle Scholar
  12. 12.
    Q. Gu, G. Krauss, W. Steurer, Adv. Mater. 20, 3620 (2008) CrossRefGoogle Scholar
  13. 13.
    H.Y. Chung, J.M. Yang, S.H. Tolbert, R.B. Kanber, J. Mater. Res. 23, 1797 (2008) ADSCrossRefGoogle Scholar
  14. 14.
    H.Y. Chung, M.B. Weinberger, J.M. Yang, S.H. Tolbert, R.B. Kaner, Appl. Phys. Lett. 92, 261904 (2008) ADSCrossRefGoogle Scholar
  15. 15.
    X. Zhang, G.E. Hilmas, W.G. Fahrenholtz, Mater. Lett. 62, 4251 (2008) CrossRefGoogle Scholar
  16. 16.
    H.Y. Chung, M.B. Weinberger, J.B. Levine et al., Science 316, 436 (2007) ADSCrossRefGoogle Scholar
  17. 17.
    R. Mohammadi, M. Xie, A.T. Lech, J. Am. Chem. Soc. 134, 20660 (2012) CrossRefGoogle Scholar
  18. 18.
    R. Mohammadi, A.T. Lech, M. Xiel, Proc. Natl. Acad. Sci. U.S.A. 108, 10958 (2011) ADSCrossRefGoogle Scholar
  19. 19.
    B. Wang, Y.X. Wang, J. Alloys Compd. 573, 20 (2013) CrossRefGoogle Scholar
  20. 20.
    D. Vanderbilt, Phys. Rev. B 41, 7892 (1990) ADSCrossRefGoogle Scholar
  21. 21.
    W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965) ADSCrossRefGoogle Scholar
  22. 22.
    G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996) ADSCrossRefGoogle Scholar
  23. 23.
    G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999) ADSCrossRefGoogle Scholar
  24. 24.
    A. Togo, I. Tanaka, Scr. Mater. 108, 1 (2015) CrossRefGoogle Scholar
  25. 25.
    R. Hill, Proc. Phys. Soc. 65, 349 (1952) ADSCrossRefGoogle Scholar
  26. 26.
    Y. Pan, W.T. Zheng, W.M. Guan, J. Solid State Chem. 207, 29 (2013) ADSCrossRefGoogle Scholar
  27. 27.
    M. Zhang, H. Yan, G. Zhan, J. Phys. Chem. C 116, 4293 (2012) CrossRefGoogle Scholar
  28. 28.
    X. Zhang, E. Zhao, Z. Wu, Comput. Mater. Sci. 95, 377 (2014) CrossRefGoogle Scholar
  29. 29.
    Y.X. Wang, Appl. Phys. Lett. 91, 101904 (2007) ADSCrossRefGoogle Scholar
  30. 30.
    H.Y. Gou, L. Hou, J.W. Zhang, H. Li, G.F. Sun, F.M. Gao, Appl. Phys. Lett. 88, 221904 (2006) ADSCrossRefGoogle Scholar
  31. 31.
    F. Brich, Phys. Rev. 71, 809 (1947) ADSCrossRefGoogle Scholar
  32. 32.
    Mattesini, R. Ahuja, B. Johansson, Phys. Rev. B 68, 184108 (2003) ADSCrossRefGoogle Scholar
  33. 33.
    D. Errandonea, Ch. Ferrer-Roca, D. Martínez-Garcia, A. Segura, O. Gomis, A. Muñoz, P. Rodríguez-Hernández, J. López-Solano, S. Alconchel, F. Sapiña, Phys. Rev. B 82, 174105 (2010) ADSCrossRefGoogle Scholar
  34. 34.
    D. Errandonea, J. Ruiz-Fuertes, J.A. Sans, D. Santamaría-Perez, O. Gomis, A. Gómez, F. Sapiña, Phys. Rev. B 85, 144103 (2012) ADSCrossRefGoogle Scholar
  35. 35.
    M. Born, K. Huang, Dynamical Theory of Crystal Lattices (Clarendon Press, Oxford, UK, 1956) Google Scholar
  36. 36.
    C.X. Li, Y.H. Duan, W.C. Hu, J. Alloys Compd. 619, 66 (2015) CrossRefGoogle Scholar
  37. 37.
    Q. Wei, C.Y. Zhao, M.G. Zhang, H.Y. Yan, B. Wei, Phys. Lett. A 383, 2429 (2019) ADSCrossRefGoogle Scholar
  38. 38.
    S.F. Pugh, Philos. Mag. 45, 823 (1954) CrossRefGoogle Scholar
  39. 39.
    M. Zhang, H. Yan, Q. Wei, J. Alloys Compd. 774, 918 (2019) CrossRefGoogle Scholar
  40. 40.
    R. Hill, Proc. Phys. Soc. Sect. A 65, 349 (1952) ADSCrossRefGoogle Scholar
  41. 41.
    X.Q. Chen, H. Niu, D. Li, Y. Li, Intermetallics 19, 1275 (2011) CrossRefGoogle Scholar
  42. 42.
    Y. Tian, B. Xu, Z. Zhao, Int. J. Refract. Met. Hard Mater. 33, 93 (2012) CrossRefGoogle Scholar
  43. 43.
    J.F. Nye, Physical Properties of Crystals (Oxford University Press, Oxford, 1985) Google Scholar
  44. 44.
    R.F.S. Hearmon, A.A. Maradudin, Phys. Today 14, 48 (1961) CrossRefGoogle Scholar
  45. 45.
    W.C. Hu, Y. Liu, D.J. Li, X.Q. Zeng, C.S. Xu, Comput. Mater. Sci. 83, 27 (2014) CrossRefGoogle Scholar
  46. 46.
    H.Z. Fu, X.K. Chen, J. Fu, Y.M. Ma, J. Mater. Sci. 48, 4284 (2013) ADSCrossRefGoogle Scholar
  47. 47.
    F. Chu, M. Lei, S.A. Maloy, J.J. Petrovic, T.E. Mitchell, Acta Mater. 44, 3035 (1996) CrossRefGoogle Scholar
  48. 48.
    M.A. Blanco, E. Francisco, V. Luana, Comput. Phys. Commun. 158, 57 (2004) ADSCrossRefGoogle Scholar
  49. 49.
    X.K. Liu, Q.J. Feng, B. Tang, J. Zheng, W. Zhou, J.T. Tian, J. Wang, RSC Adv. 9, 5302 (2019) CrossRefGoogle Scholar
  50. 50.
    Z.M. Liao, P. Huai, W.J. Qiu, X.Z. Ke, W.Q. Zhang, Z.Y. Zhu, J. Nucl. Mater. 454, 142 (2014) ADSCrossRefGoogle Scholar
  51. 51.
    Z.G. Mei, A.M. Yacout, Comput. Mater. Sci. 158, 26 (2019) CrossRefGoogle Scholar
  52. 52.
    J. Feng, B. Xiao, R. Zhou, P. Wei, D.R. Clark, Acta Mater. 60, 3380 (2012) CrossRefGoogle Scholar
  53. 53.
    X.Y. Zhang, L. Chen, M.Z. Ma, Y. Zhu, S.H. Zhang, R.P. Liu, J. Appl. Phys. 109, 113523 (2011) ADSCrossRefGoogle Scholar
  54. 54.
    X.M. Tao, P. Jund, C. Colinet, J.C. Tedenac, Phys. Rev. B 80, 104103 (2009) ADSCrossRefGoogle Scholar

Copyright information

© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Jian-Li Ma
    • 1
    Email author
  • Yi-Long Wu
    • 1
  • Zhi-Fen Fu
    • 1
  • Qun Wei
    • 2
  • Zhang-Fu Yang
    • 1
  • Juan Gao
    • 1
  • Jian-Ping Zhou
    • 3
  1. 1.School of Mechanics and Optoelectronic physics, Anhui University of Science and TechnologyHuainanP.R. China
  2. 2.School of Physics and Optoelectronic Engineering, Xidian UniversityXi’anP.R. China
  3. 3.School of Physics and Information Technology, Shaanxi Normal UniversityXi’anP.R. China

Personalised recommendations