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
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 Ba and Bc (along the a and c axes, respectively) almost linearly increase with pressure and the former is always smaller than the latter. The ratio of Bc/Ba 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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010