Structural and mechanical properties of actinide pnictides

Abstract

In this article, we have investigated the pressure induced NaCl (B1) to CsCl (B2) phase transition of actinide pnictides (XBi) (AmBi and CfBi). A modified interaction potential model (MIPM) (including the covalency effect) has been used. Phase transition pressures are associated with a sudden collapse in volume showing the occurrence of first order phase transition. The phase transition pressures and associated volume collapses obtained from present potential model show a generally better agreement with available experimental data than others. The elastic constants and bulk modulus are also reported. Furthermore, we have estimated the Debye temperature, Poisson ratio (σ), and elastic anisotropy (A) of XBi. Our results are in general in good concord with experimental and theoretical data where available, and supply predictions where they are not available. The study of universal equation of state has also been predicted.