First principles calculations of thermodynamic properties of ZrB2

First principles calculations of thermodynamic properties of ZrB2

The thermodynamic properties, which are the important bulk properties for solids, have been investigated for ZrB2 under pressure through the quasi harmonic Debye model. The dependences of thermal expansion, Gruneisen parameter, Debye temperature and specific heat on pressure P are successfully obtai...

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Veröffentlicht in:Archives of thermodynamics 2018-01, Vol.39 (4), p.113
Hauptverfasser: Wani, Tanveer Ahmad, Das, Basant Kumar
Format: Artikel
Sprache:eng
Schlagworte:
Debye temperature
Energy
Equilibrium
First principles
Gruneisen parameter
Heat
Phase transitions
Refractory materials
Thermal expansion
Thermodynamic properties
Thermodynamics
Zirconium compounds
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Zusammenfassung:The thermodynamic properties, which are the important bulk properties for solids, have been investigated for ZrB2 under pressure through the quasi harmonic Debye model. The dependences of thermal expansion, Gruneisen parameter, Debye temperature and specific heat on pressure P are successfully obtained. The obtained results are in a good agreement with the available experimental and other theoretical data.
ISSN:1231-0956
2083-6023
DOI:10.1515/aoter-2018-0032