From the interface energy to the solubility limit of aluminium in nickel from first-principles and Kinetic Monte Carlo calculations

We developed a way to predict the solubility limit of solute atoms in a binary alloy using a Kinetic Monte Carlo algorithm. The idea is to use the interface energies calculated by first-principles calculations to parameterize the pair interaction energies used in the Kinetic Monte Carlo algorithm. In order to validate this method, it was tested on a very well known case: the Ni-Al alloy. We found that the calculations are in very good agreement with the previously calculated phase diagrams.