Abstract
Structural phase transformation in crystalline gallium arsenide is studied with the isothermal-isobaric molecular-dynamics method. The pair-distribution functions and bond-angle distributions indicate that the fourfold-coordinated zinc-blende structure transforms into a sixfold-coordinated orthorhombic structure under a pressure of 22 GPa. The reverse transformation, from an orthorhombic to a zinc-blende structure, shows hysteresis, and is observed at a pressure of \ensuremath{\cong}10 GPa. Molecular-dynamics results are in good agreement with experiments. The energy barrier associated with this structural transformation is estimated to be \ensuremath{\sim}0.06 eV.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
