Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys

The limits of miscibility of a valence force field model for zinc-blende-structured In _1-x-yGa _xAl _yN semiconductor alloys were determined. Molecular simulations were conducted to determine the limits. To calculate the free energy of the model alloys as a function of temperature and alloy composition, the transition matrix Monte Carlo method was used. The values for the upper critical solution temperature of the ternary alloys were provided by the free-energy surface analysis. It was found that there was a preference for In atoms to have Ga atoms rather than other In atoms as neighbors for InGaN, in comparison to a random mixture.