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From the interface energy to the solubility limit of aluminium in nickel from first-principles and Kinetic Monte Carlo calculations |
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| Authors: | Céline Hin Joël LépinouxJeffrey B Neaton Mildred Dresselhaus |
| Affiliation: | a Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139-4307, USA b SIMaP, Grenoble INP, UJF, CNRS, 38402 Saint Martin D’Heres, France c Molecular Foundry, Lawrence Berkeley National Laboratory, University of California, Berkeley, CA 94720-1730, USA d Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139-4307, USA |
| 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. |
| Keywords: | Phase diagrams First-principles calculations Interface energy |
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