Summary
The BFS method for alloys is applied to the study of 200 alloys obtained from addition of Cu and An impurities to an Ni3Al matrix. We analyze the trends in the bulk properties of these alloys (heat of formation, lattice parameter and bulk modulus) and detect specific alloy compositions for which these quantities have particular values. A detailed analysis of the atomic interactions that lead to the preferred ordering patterns is presented. The results, as well as the methodology presented, could be useful for examining transitory, metastable phases and the kinetics of precipitation.
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Bozzolo, G., Ferrante, J. Bulk properties of Ni3Al (γ′) with Cu and Au additions. J Computer-Aided Mater Des 2, 113–150 (1995). https://doi.org/10.1007/BF00701617
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DOI: https://doi.org/10.1007/BF00701617