Theoretical prediction of high pressure phase transition and elastic properties of Samarium arsenide (SmAs)

The present study reveals the high pressure phase transition and associated volume collapse of SmAs which crystallize in NaCl (B1) structure. We have calculated the phase transition pressure, volume collapse and second order elastic constants of SmAs. In order to achieve this goal, we have formulated a three-body interaction potential model (TBIPM), which consists of the long-range Coulomb and three-body interactions and Born-Mayer overlap repulsion operative up to next nearest neighbor ions. This compound undergoes transition from NaCl structure to body-centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm). The values of phase transition pressure and associated volume collapse estimated by us are found to be well suited with experimental values. Thus, our TBIPM is in good agreement with available measured data of SmAs.The present study reveals the high pressure phase transition and associated volume collapse of SmAs which crystallize in NaCl (B1) structure. We have calculated the phase transition pressure, volume collapse and second order elastic constants of SmAs. In order to achieve this goal, we have formulated a three-body interaction potential model (TBIPM), which consists of the long-range Coulomb and three-body interactions and Born-Mayer overlap repulsion operative up to next nearest neighbor ions. This compound undergoes transition from NaCl structure to body-centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm). The values of phase transition pressure and associated volume collapse estimated by us are found to be well suited with experimental values. Thus, our TBIPM is in good agreement with available measured data of SmAs.