Monte Carlo simulation of GaN/InN mixtures

Abstract

Exchange Monte Carlo calculations in the semi-grand canonical ensemble are used to determine the mixing properties of GaN and InN in both the wurtzite and zinc blende structures. Inter-atomic potentials are obtained via empirical fitting to the experimental, bulk properties of the end member materials. The difference in structure is reflected in the variation of the enthalpy of mixing with composition and phase diagrams for the hexagonal and cubic phases. The calculated consolute temperature is ≈1725 K, in line with previous calculations. The calculated phase diagrams for the two structures are markedly asymmetric with the maximum in the binodals lying markedly on the Ga rich side. Our results are compared with available experimental data.