A realistic modeling of high pressure phase transition and elastic behavior of actinide monoarsenides
Atul Gour, Sadhna Singh, and Faisal Shareef M.
A theoretical analysis of pressure induced phase transition of actinide monoarsenides having NaCl-type (B1) structure using realistic three body interaction potential model (RTBIPM) for Np, Pu, Th and U is presented. Present RTBIPM model parametrically includes different parameters separately for different phases which other theoretical workers ignore it. The phase transition pressures and elastic behavior of these actinide monoarsenides are found closer to the experimental results. A static simulation technique including three body interaction effects has been used to calculate the equation of state, pressure derivatives of elastic constants and their stability criterion. The important finding of the present study is the effect of high pressure on the three-body interaction effect at the structural phase transition pressure. Further, by using different parameters separately in the RTBIPM for different phases makes it realistic approach for high pressure studies.
Keywords: Elastic constants, phase transition, high pressure