TY - JOUR

T1 - Enthalpy of mixing for ternary fcc solid solutions from special quasirandom structures

AU - Shin, Dongwon

AU - Liu, Zi Kui

N1 - Funding Information:
This work is funded by the National Science Foundation (NSF) through grants DMR-0205232 and 0510180. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.

PY - 2008/3

Y1 - 2008/3

N2 - Enthalpies of mixing for ternary fcc solid solutions in Al-Cu-Mg, Al-Cu-Si, and Al-Mg-Si systems are calculated from first-principles study of ternary fcc Special Quasirandom Structures (SQS) whose correlation functions are close to those of completely random fcc solid solutions. It is shown that ternary fcc SQSs calculations at four different compositions in each system, i.e. xA = xB = xC = frac(1, 3); xA = frac(1, 2), xB = xC = frac(1, 4); xA = frac(1, 4), xB = frac(1, 2), xC = frac(1, 4); and xA = xB = frac(1, 4), xC = frac(1, 2), can be used to determine whether the extrapolated enthalpy of mixing from corresponding three binaries is able to describe the ternary mixing behavior correctly.

AB - Enthalpies of mixing for ternary fcc solid solutions in Al-Cu-Mg, Al-Cu-Si, and Al-Mg-Si systems are calculated from first-principles study of ternary fcc Special Quasirandom Structures (SQS) whose correlation functions are close to those of completely random fcc solid solutions. It is shown that ternary fcc SQSs calculations at four different compositions in each system, i.e. xA = xB = xC = frac(1, 3); xA = frac(1, 2), xB = xC = frac(1, 4); xA = frac(1, 4), xB = frac(1, 2), xC = frac(1, 4); and xA = xB = frac(1, 4), xC = frac(1, 2), can be used to determine whether the extrapolated enthalpy of mixing from corresponding three binaries is able to describe the ternary mixing behavior correctly.

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U2 - 10.1016/j.calphad.2007.09.002

DO - 10.1016/j.calphad.2007.09.002

M3 - Article

AN - SCOPUS:44249112818

VL - 32

SP - 74

EP - 81

JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

SN - 0364-5916

IS - 1

ER -