Abstract
In the present paper, we have investigated the pressure induced phase transition and thermophysical properties of BP and BAs by means of modified interaction potential model (MIPM). The MIPM consists of Coulomb interaction, three-body interaction (TBI) modified by taking covalency effect, van-der Waal interaction (vdW), short range overlap repulsive interaction and zero point energy effect. These compounds crystallize in zinc-blende (ZB) structure at ambient condition and transform to rock-salt (RS) structure at pressures 111 and 93GPa and their equation of state show volume collapse of 14% and 4% respectively for BP and BAs. The second order elastic constants have also been computed at zero and high pressures. Our results are in good agreement with the experimental results. The mechanical and thermophysical properties in ZB structure are also predicted.
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