Theoretical prediction of the structural properties of uranium chalcogenides under high pressure
Abstract
Uranium chalcogenides crystallize in rock salt structure at normal condition and transform to Cesium Chloride structure at high pressure. We have investigated the transition pressure and volume drop of USe and UTe using three body potential model (TBIP). Present model includes long range Columbic, three body interaction forces and short range overlap forces operative up to next nearest neighbors. We have reported the phase transition pressure, relative volume collapses, the thermo physical properties such as molecular force constant (f), infrared absorption frequency (v0), Debye temperature (θD) and Gruneisen parameter (γ) of present chalcogenides and found that our results in general good agreement with experimental and other theoretical data.
- Publication:
-
2nd International Conference on Condensed Matter and Applied Physics (ICC 2017)
- Pub Date:
- May 2018
- DOI:
- 10.1063/1.5032622
- Bibcode:
- 2018AIPC.1953d0002K