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We derive an Ising Hamiltonian for kinetic simulations involving interstitialand vacancy defects in binary alloys. Our model, which we term `ABVI',incorporates solute transport by both interstitial defects and vacancies into amathematically-consistent framework , and thus represents a generalization tothe widely-used ABV model for alloy evolution simulations. The Hamiltoniancaptures the three possible interstitial configurations in a binary alloy: A-A,A-B, and B-B, which makes it particularly useful for irradiation damagesimulations. All the constants of the Hamiltonian are expressed in terms ofbond energies that can be computed using first-principles calculations. Weimplement our ABVI model in kinetic Monte Carlo simulations and perform averification exercise by comparing our results to published irradiation damagesimulations in simple binary systems with Frenkel pair defect production andseveral microstructural scenarios, with matching agreement found.

A Generalized Ising Model for studying Alloy Evolution under Irradiation and its use in Kinetic Monte Carlo Simulations