Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1812979 | Physica B: Condensed Matter | 2009 | 6 Pages |
Abstract
The structural phase transition, elastic, thermodynamics properties of BeSe in zinc-blende were investigated by performing first-principles calculations within generalized gradient approximation. The phase transition pressure Pt between the B3 phase and the B8 phase of BeSe was determined. The pressure dependencies of elastic constants, shear modulus, Young's modulus, and Poisson's ratio of BeSe are calculated. The thermodynamic properties of the zinc-blende structure BeSe are calculated by using the quasi-harmonic Debye model. The pressure and temperature dependencies of the heat capacity and the thermal expansion coefficient, as well as the Grüneisen parameter are investigated systematically in the ranges of 0–50 GPa and 0–1200 K.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Fanjie Kong, Gang Jiang,