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 |
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| container_title | Archives of thermodynamics |
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| creator | Wani, Tanveer Ahmad Das, Basant Kumar |
| description | 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. |
| doi_str_mv | 10.1515/aoter-2018-0032 |
| format | Article |
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| ispartof | Archives of thermodynamics, 2018-01, Vol.39 (4), p.113 |
| issn | 1231-0956 2083-6023 |
| language | eng |
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| source | Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals |
| subjects | Debye temperature Energy Equilibrium First principles Gruneisen parameter Heat Phase transitions Refractory materials Thermal expansion Thermodynamic properties Thermodynamics Zirconium compounds |
| title | First principles calculations of thermodynamic properties of ZrB2 |
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