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

Dongwon Shin; Zi Kui Liu

doi:10.1016/j.calphad.2007.09.002

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

Dongwon Shin, Zi Kui Liu

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

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. x_A = x_B = x_C = frac(1, 3); x_A = frac(1, 2), x_B = x_C = frac(1, 4); x_A = frac(1, 4), x_B = frac(1, 2), x_C = frac(1, 4); and x_A = x_B = frac(1, 4), x_C = 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.

Original language	English
Pages (from-to)	74-81
Number of pages	8
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	32
Issue number	1
DOIs	https://doi.org/10.1016/j.calphad.2007.09.002
State	Published - Mar 2008
Externally published	Yes

Funding

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.

Funders	Funder number
Graduate Education and Research Services
Materials Simulation Center
National Science Foundation	0510180, DMR-0122638, DMR-0205232, DMR-9983532
Pennsylvania State University

Keywords

Enthalpy of mixing
First-principles calculations
Special quasirandom structures
Ternary
fcc

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10.1016/j.calphad.2007.09.002

Cite this

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title = "Enthalpy of mixing for ternary fcc solid solutions from special quasirandom structures",

abstract = "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.",

keywords = "Enthalpy of mixing, First-principles calculations, Special quasirandom structures, Ternary, fcc",

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AU - Shin, Dongwon

AU - Liu, Zi Kui

PY - 2008/3

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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.

KW - Enthalpy of mixing

KW - First-principles calculations

KW - Special quasirandom structures

KW - Ternary

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ER -

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

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