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Theoretical Analysis of the Structural Phase Transformation and Elastic Properties in the ZrN under High Pressure

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Abstract:

We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of ZrN compound. Gibb’s free energy is obtained as a function of pressure by applying an effective interionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from NaCl structure (B1) to the CsCl structure (B2). The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of NaCl type structure family.

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Periodical:

Journal of Metastable and Nanocrystalline Materials (Volume 28)

Pages:

101-107

DOI:

https://doi.org/10.4028/www.scientific.net/JMNM.28.101

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Online since:

December 2016

Authors:

Arvind Jain, Shubhangi Soni, Sanjay Shah, Netram Kaurav

Keywords:

Elastic Properties, High Pressure, Structural Phase Transition

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© 2016 Trans Tech Publications Ltd. All Rights Reserved

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