Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5457292 | Solid State Communications | 2017 | 5 Pages |
Abstract
Thermal expansion coefficient, heat capacity, and Grüneisen parameter of iridium phosphide Ir2P 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 Ir2P in the whole pressure range from 0 to 100Â GPa and temperature range from 0 to 3000Â K are summarized and discussed in detail.
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Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Z.J. Liu, T. Song, X.W. Sun, Q. Ma, T. Wang, Y. Guo,