TY - JOUR
T1 - First-Principles Calculation of L10-Disorder Transition Temperature for Au-Pd Alloy
AU - Mohri, T.
AU - Takizawa, S.
AU - Terakura, K.
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1990
Y1 - 1990
N2 - The first-principles calculation is attempted for Au-Pd phase diagram in the vicinity of equi-atomic composition. The obtained transition temperature is about 350 K, for which experimental data scatter significantly. The transition seems to be of a second order below 40 at.% of Pd, which is most probably caused by a fairly big contribution of the multi-body interaction energy. Also a serious doubt is cast on the existing phase diagrams near the 1:3 and 3:1 composition.
AB - The first-principles calculation is attempted for Au-Pd phase diagram in the vicinity of equi-atomic composition. The obtained transition temperature is about 350 K, for which experimental data scatter significantly. The transition seems to be of a second order below 40 at.% of Pd, which is most probably caused by a fairly big contribution of the multi-body interaction energy. Also a serious doubt is cast on the existing phase diagrams near the 1:3 and 3:1 composition.
KW - augumented spherical wave method
KW - cluster expansion method
KW - cluster variation method
KW - first-principles calculation
KW - gold-palladium alloy
KW - instability temperature
KW - phase diagram
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U2 - 10.2320/matertrans1989.31.315
DO - 10.2320/matertrans1989.31.315
M3 - Article
AN - SCOPUS:0025416428
VL - 31
SP - 315
EP - 316
JO - Materials Transactions
JF - Materials Transactions
SN - 1345-9678
IS - 4
ER -