Article ID Journal Published Year Pages File Type
1529926 Materials Science and Engineering: B 2011 5 Pages PDF
Abstract

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.

Related Topics
Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials
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