First Principles Study of High Pressure Phase Transitions in ThN and UN
Abstract
We have carried out high pressure structural investigations of UN and ThN using ab initio total energy calculations. We have predicted that UN undergoes a structural transition from NaCl to R-3m structure at around 10 GPa pressure whereas that for ThN is absent. However at higher pressure (at 63 GPa) ThN transformed to CsCl structure. Our detailed analysis showed that NaCl structure becomes mechanically unstable at high pressure for UN but remains metastable for ThN.
- Publication:
-
Solid State Physics
- Pub Date:
- July 2011
- DOI:
- 10.1063/1.3605775
- Bibcode:
- 2011AIPC.1349..137M
- Keywords:
-
- localised states;
- exchange interactions (electron);
- pseudopotential methods;
- volume measurement;
- 71.23.An;
- 71.70.Gm;
- 71.15.Dx;
- 06.30.Bp;
- Theories and models;
- localized states;
- Exchange interactions;
- Computational methodology;
- Spatial dimensions