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
Online-Zugang:	Volltext
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