Phase Transition and ThermodynamicProperties of OsN2 under High Pressure

Zhi Jian Fu; Li Jun Jia; Wei Long Quan

doi:10.4028/www.scientific.net/AMM.401-403.660

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 401-403Phase Transition and ThermodynamicProperties of...

Phase Transition and ThermodynamicProperties of OsN₂under High Pressure

Abstract:

The lattice parameters, phase transition, and thermodynamic properties of OsN₂in pyrite and fluorite structure are investigated by first-principles calculations. The pressure and temperature induced phase transitions of OsN₂from fluorite structure to pyrite structure have been obtained. It is found that the transition pressure of OsN₂at zero temperature is 158.2 GPa, and there exists no transition temperature. In addition, the thermal expansion, the Debye temperature, and the Grüneisen parameter in diverse pressures and temperatures about these two structures have also been obtained. Key words: transition phase; thermodynamic properties; OsN₂ PACS numbers: 71.15.Mb, 64.70.Kb

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Applied Mechanics and Materials (Volumes 401-403)

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660-662

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https://doi.org/10.4028/www.scientific.net/AMM.401-403.660

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September 2013

Authors:

Zhi Jian Fu, Li Jun Jia, Wei Long Quan

Keywords:

OsN₂, Thermodynamic Properties, Transition Phase

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