| Autor: |
K. K. Choudhary, Netram Kaurav, Saligram Verma, Shubhangi Soni |
| Rok vydání: |
2016 |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings. |
| ISSN: |
0094-243X |
| DOI: |
10.1063/1.4946489 |
| Popis: |
Using an effective interionic interaction potential (EIOP), the pressure induced structural phase transformation from ZnS-type (B3) to NaCl-type (B1) structure in group III Post-Transition Metal Nitrides [TMN; TM=Ga and Tl] were investigated. 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 with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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