TY - JOUR
T1 - Site preference of ternary additions in Ni3Al
AU - Sluiter, Marcel H.F.
AU - Kawazoe, Y.
N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 1995
Y1 - 1995
N2 - An electronic structure method is developed to examine the site preference of impurities in intermetallic compounds. The current method is based on a perturbation of the coherent potential medium, which represents the configurationally random alloy, within the tight-binding formulation of the linear muffin-tin orbital method. It is applied to predicting the site substitution behavior of a large set of impurities in Ni3Al (γ'). Impurities in this intermetallic compound may occupy exclusively the Ni or Al sublattices, or may exhibit no particular site preference. Although in a number of cases the experimental observations contradict each other, generally the predicted site preferences agree well with the available experimental data.
AB - An electronic structure method is developed to examine the site preference of impurities in intermetallic compounds. The current method is based on a perturbation of the coherent potential medium, which represents the configurationally random alloy, within the tight-binding formulation of the linear muffin-tin orbital method. It is applied to predicting the site substitution behavior of a large set of impurities in Ni3Al (γ'). Impurities in this intermetallic compound may occupy exclusively the Ni or Al sublattices, or may exhibit no particular site preference. Although in a number of cases the experimental observations contradict each other, generally the predicted site preferences agree well with the available experimental data.
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U2 - 10.1103/PhysRevB.51.4062
DO - 10.1103/PhysRevB.51.4062
M3 - Article
AN - SCOPUS:4544352700
VL - 51
SP - 4062
EP - 4073
JO - Physical Review B
JF - Physical Review B
SN - 0163-1829
IS - 7
ER -