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Article Dans Une Revue Materials Science and Engineering: B Année : 2011

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

Résumé

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.

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Matériaux
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Dates et versions

hal-00640153 , version 1 (30-11-2023)

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Céline Hin, Joël Lépinoux, Jeffrey Neaton, Mildred Dresselhaus. From the interface energy to the solubility limit of aluminium in nickel from first-principles and Kinetic Monte Carlo calculations. Materials Science and Engineering: B, 2011, 176 (9), pp.767-771. ⟨10.1016/j.mseb.2011.02.023⟩. ⟨hal-00640153⟩
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