TY - JOUR
T1 - Force constants for substitutional alloys
AU - Sluiter, Marcel H.F.
AU - Weinert, M.
AU - Kawazoe, Yoshiyuki
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1999
Y1 - 1999
N2 - Recently, the importance of the vibrational aspects of alloy phase stability has attracted much interest. There is much controversy over the extent to which the vibrational free energy affects order-disorder temperatures and other phase equilibria. Here, we examine the feasibility of defining transferable force constants for an alloy in much the same spirit as tight-binding Slater-Koster parameters can be defined for substitutional alloys. In particular, the predictive ability of such alloy specific, but configuration independent, force constants for the elastic, relaxation, and vibrational properties is examined.
AB - Recently, the importance of the vibrational aspects of alloy phase stability has attracted much interest. There is much controversy over the extent to which the vibrational free energy affects order-disorder temperatures and other phase equilibria. Here, we examine the feasibility of defining transferable force constants for an alloy in much the same spirit as tight-binding Slater-Koster parameters can be defined for substitutional alloys. In particular, the predictive ability of such alloy specific, but configuration independent, force constants for the elastic, relaxation, and vibrational properties is examined.
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U2 - 10.1103/PhysRevB.59.4100
DO - 10.1103/PhysRevB.59.4100
M3 - Article
AN - SCOPUS:0009955492
VL - 59
SP - 4100
EP - 4111
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 6
ER -