Structural phase stability, mechanical and anharmonic properties of actinide sulfides: a high pressure study with the role of temperature

Abstract

Vital properties (structural and thermo-elastic) of materials are affected on the application of pressure and temperature. These properties play a key role in understanding the thermodynamic behavior and equation of state. Thus, we have formulated a realistic interaction potential model to study the structural and thermo-elastic of US and ThS including the temperature effects. This model is used for the present compounds in a high-pressure study including temperature effects. We have computed phase transition pressures, volume drop, elastic and thermal properties at different pressures, and elevated temperatures. Our results are in agreement with available experimental and theoretical data.

Keywords:

• Phase transition
• elastic properties
• crystal structure
• volume drop

Acknowledgements

The authors are thankful to University Grant Commission, New Delhi for financial support. One of us (SK) is highly acknowledged for awarding the UGC (SAP) fellowship.