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Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model.
- Source :
-
Solid State Communications . Mar2017, Vol. 253, p19-23. 5p. - Publication Year :
- 2017
-
Abstract
- Thermal expansion coefficient, heat capacity, and Grüneisen parameter of iridium phosphide Ir 2 P are reported by means of quasi-harmonic Debye model for the first time in the current study. This model combines with first-principles calculations within generalized gradient approximation using pseudopotentials and a plane-wave basis in the framework of density functional theory, and it takes into account the phononic effects within the quasi-harmonic approximation. The Debye temperature as a function of volume, the Grüneisen parameter, thermal expansion coefficient, constant-volume and constant-pressure heat capacities, and entropy on the temperature T are also successfully obtained. All the thermodynamic properties of Ir 2 P in the whole pressure range from 0 to 100 GPa and temperature range from 0 to 3000 K are summarized and discussed in detail. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00381098
- Volume :
- 253
- Database :
- Academic Search Index
- Journal :
- Solid State Communications
- Publication Type :
- Academic Journal
- Accession number :
- 121401370
- Full Text :
- https://doi.org/10.1016/j.ssc.2017.01.028