Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1812090 | Physica B: Condensed Matter | 2011 | 4 Pages |
Abstract
The energy-volume curves of OsB have been obtained using the first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA) and local density approximation (LDA). Using the quasi-harmonic Debye model we first analyze the specific heat, the coefficients of thermal expansion as well as the thermodynamic Grüneisen parameter of OsB in a wide temperature range at high pressure. At temperature 300 K, the coefficients of thermal expansion αV by LDA and GGA calculations are 1.67Ã10â5 1/K and 2.01Ã10â5 1/K, respectively. The specific heat of OsB at constant pressure (volume) is also calculated. Meanwhile, we find that the Debye temperature of OsB increases monotonically with increasing pressure. The present study leads to a better understanding of how the OsB materials respond to pressure and temperature.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Hai-Hua Chen, Zuo Li, Yan Cheng, Yan Bi, Ling-Cang Cai,