Eur. Phys. J. B 78, 37-42 (2010)
https://doi.org/10.1140/epjb/e2010-10332-5

The axial compressibility, thermal expansion and elastic anisotropy of Hf₂SC under pressure

¹ College of Physics and Electronic Information, Luoyang Normal College, Luoyang, 471022, P.R. China
² National Laboratory of Superhard Materials, Jilin University, Changchun, 130012, P.R. China
³ Department of Information Technology, Henan Judicial Police Vocational College, Zhengzhou, 450011, P.R. China
⁴ College of Chemistry and Chemical Engineering, Luoyang Normal College, Luoyang, 471022, P.R. China
⁵ Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, P.R. China

Corresponding author: ^a fhzscdx@163.com

Received: 25 April 2010
Revised: 7 July 2010
Published online: 20 October 2010

Abstract

Using plane-wave pseudopotential density functional theory and Debye model, we have studied the axial compressibility, thermal expansion and elastic anisotropy of Hf₂SC at different temperature and pressure. It is found that the bulk moduli B_a and B_c (along the a and c axes, respectively) almost linearly increase with pressure and the former is always smaller than the latter. The ratio of B_c/B_a has a trend of gradual increase as the pressure increases. We observe that the Grüneisen parameter γ and thermal expansion coefficient α decrease when increasing pressure, on the contrary, the anisotropy, Debye temperature, longitudinal wave velocity and transverse wave velocity increase with pressure.