Zinc-blende to rock-salt structural phase transition of BP and BAs under high pressure
作者： Madhu Sarwan , Purvee Bhardwaj , Sadhna Singh
DOI: 10.1016/J.CHEMPHYS.2013.09.008
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摘要: Abstract In the present paper, we have investigated pressure induced phase transition and thermophysical properties of BP BAs by means modified interaction potential model (MIPM). The MIPM consists Coulomb interaction, three-body (TBI) taking covalency effect, van-der Waal (vdW), short range overlap repulsive zero point energy effect. These compounds crystallize in zinc-blende (ZB) structure at ambient condition transform to rock-salt (RS) pressures 111 93 GPa their equation state show volume collapse 14% 4% respectively for BAs. second order elastic constants also been computed high pressures. Our results are good agreement with experimental results. mechanical ZB predicted.
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