Theoretical Analysis of the Structural Phase Transformation and Elastic Properties in the ZrN under High Pressure
| Autor: | Arvind Jain, Shubhangi Soni, Netram Kaurav, Sanjay Shah |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
010302 applied physics
Structural phase Range (particle radiation) Materials science Thermodynamics 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Ion Crystallography symbols.namesake Transformation (function) High pressure 0103 physical sciences Phenomenological model Coulomb symbols van der Waals force 0210 nano-technology |
| Zdroj: | Journal of Metastable and Nanocrystalline Materials. 28:101-107 |
| ISSN: | 2297-6620 |
| DOI: | 10.4028/www.scientific.net/jmnm.28.101 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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