Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1811492 | Physica B: Condensed Matter | 2011 | 5 Pages |
Abstract
We employ the first-principles plane wave pseudopotential density functional theory method to calculate the equilibrium lattice parameters of osmium and the thermodynamic properties of hcp structure osmium. The obtained lattice parameters are in good agreement with the experimental data investigated up to 58.2 GPa using radial X-ray diffraction (RXRD) together with lattice strain theory in a diamond-anvil cell and the available theoretical data of others. Through the quasi-harmonic Debye model, the dependencies of the normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized primitive volume V/V0 on pressure P, the Debye temperature ÎD and the heat capacity CV on pressure P and temperature T, as well as the variation of the thermal expansion α with temperature and pressure are obtained successfully.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Ke Liu, Duan-Wei He, Xiao-Lin Zhou, Hai-Hua Chen,