First-Principles Study of the Elastic Properties of Hexagonal Phase ScA_x (A=H, He)

Abstract:

First-principles calculations are performed to investigate the Young’s modulus, bulk modulus, shear modulus and Poisson’s ratio of hexagonal phase ScA_x (A=H, He), where x=0, 0.0313, 0.125 and 0.25, represent the ratio of interstitial atoms A (A=H, He) to Sc atoms. The influences of hydrogen concentrations and helium concentrations on elastic modulus and Poisson’s ratio of ScA_x (A=H, He) have been studied. The results indicate that hydrogen and helium have different effects on the elastic modulus of hexagonal phase scandium. The change mechanism of the Poisson’s ratio with the variation of the x ranging from 0 to 0.25 has also been studied in hexagonal phase ScA_x (A=H, He). In addition, the changes in the charge densities of ScA_x due to the presence of hydrogen and helium have been calculated.

• Periodical: Advanced Materials Research (Volumes 690-693)
• Pages: 1723-1727
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.690-693.1723
• Online since: May 2013
• Authors: Kai Min Fan, Li Yang, Jing Tang, Qing Qiang Sun, Xiao Tao Zu
• Keywords: Elastic Property, First-Principle, Helium, Hexagonal Phase Scandium, Hydrogen

References

[1] J. P. Burger, J. N. Daou, A. Lucasson, P. Lucasson, and P. Vajda: Z. Phys. Chem. N. F. Vol. 143 (1985), p.111

DOI: 10.1524/zpch.1985.143.143.111

[2] D. J. Mitchell and J. L. Provo: J. Appl. Phys. Vol. 57 (1985), p.1855

[3] Y. Wang and M. Y. Chou: Phys. Rev. B Vol. 49 (1994), p.13357

[4] O. Blaschko and J. Pleschiutschnig: Phys. Rev. B Vol. 40 (1989), p.5344

[5] R. G. Leisure, R. B. Schwarz, A. Migliori, and M. Lei: Phys. Rev. B Vol. 48 (1993), p.1276

[6] S. Q. Wang and H. Q. Ye: Phys. Rev. B Vol. 66 (2002), p.235111

[7] Z. J. Wu, E. J. Zhao, H. P. Xiang, X. F. Hao, X. J. Liu, and J. Meng: Phys. Rev. B Vol. 76 (2007), p.054115

[8] L. Yang, S. M. Peng, X. G. Long, F. Gao, H. L. Heinisch, R. J. Kurtz, and X. T. Zu: J. Phys.: Condens. Matter Vol. 23 (2011), p.035701

[9] Y. Y. Dai, L. Yang, S. M. Peng, X. G. Long, X. S. Zhou, and X. T. Zu: Acta Phys. Sin. Vol. 61 (2012), p.108801 (in Chinese)

[10] K. M. Fan, L. Yang, S. M. Peng, X. G. Long, Z. C. Wu, and X. T. Zu: Acta Phys. Sin. 60 (2011), p.076201 (in Chinese)

[11] W. Voigt: Lehrburch der Kristallphysik (Teubner, Leipzig 1928).

[12] A. Reuss and Z, Angew: Math. Mech. Vol. 9 (1929), p.49

[13] R. Hill: Proc. Phys. Soc. London Vol. 65 (1952), p.350

[14] E. A. Brandes, Smithells Metals Reference Book 6th Edn (Butterworths, London 1983).

[15] E. A. Brandes and G. B. Brook, Smithells Metal Reference Book 7th Edn (Butterworths, Boston 1992).