Abstract
An isoenthalpic-isobaric molecular dynamics simulation was used to study the structural properties of crystalline InSb, based on an effective interaction potential. The interaction potential consists of an effective pair potential which takes into account atomic-size effects and charge-charge, charge-dipole, dipole-dipole, and three-body interactions, the last needed to describe bond bending and bond stretching. The system consists of 1000 particles (500 In and 500 Sb) initially in a cubic box of side L=32.397 A. The simulation of the pressure-induced structural transformation was done at fixed temperature, with the external pressure increasing in steps of 0.2 GPa up to 6.0 GPa. The phase transformation from fourfold-coordinated zinc-blende to sixfold-coordinated orthorhombic structure is successfully reproduced at the correct experimental value of ∼3 GPa. Pair distribution function, coordination number, volume change, and bond angle distributions are presented and compared with experimental available data.
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