Study of phase transformation and elastic properties of ThX (X = N, P, As and Sb) under high-pressure

Abstract

ABSTRACTAn improved interaction potential model (IIPM) has been formulated to theoretically predict the pressure induced phase transition, elastic properties and thermophysical properties of thorium monopnictides (ThX; X = N, P, As and Sb). The phase transition pressures and volume drop obtained from this model show a better agreement with the available experimental than theoretical results. We have achieved elastic moduli, anisotropy factor, Poisson's ratio, Kleinman parameter, shear and stiffness constants on the basis of the calculated elastic constants. To know the anharmonic properties, we have also computed the third-order elastic constants, first-order pressure derivatives of second-order elastic constants and thermophysical quantities. Our results are in reasonable agreement with available measured and others reported data which supports the validity of model.