Interatomic Potential for InP

Classical modeling of structural phenomena occurring in InP crystal, for example plastic deformation caused by contact force, requires an interatomic interaction potential that correctly describes not only the elastic properties of indium phosphide but also the pressure-induced reversible phase transition B3 <-> B1. In this article, a new parametrization of the analytical bond-order potential has been developed for InP. The potential reproduces fundamental physical properties (lattice parameters, cohesive energy, stiffness coefficients) of the B3 and B1 phases in good agreement with first-principles calculations. The proposed interaction model describes the reversibility of the pressure-induced B3 <-> B1 phase transition as well as the formation of native point defects in the B3 phase.

Automated summary

A new parametrization of the analytical bond-order potential has been developed in this article to accurately describe the structural phenomena and physical properties of InP crystal. The proposed model effectively reproduces experimental results and shows good agreement with first-principles calculations.