TY - JOUR
T1 - First-principles study of binary special quasirandom structures for the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems
AU - Wang, Aijun
AU - Zhou, Liangcai
AU - Kong, Yi
AU - Du, Yong
AU - Liu, Zi Kui
AU - Shang, Shun Li
AU - Ouyang, Yifang
AU - Wang, Jiong
AU - Zhang, Lijun
AU - Wang, Jianchuan
N1 - Funding Information:
Financial support from the Creative Research Group of the National Natural Science Foundation of China (Grant No. 50721003), the National Natural Science Foundation of China (Grant No. 50801069), and the Key Program of the National Natural Science Foundation of China (Grant No. 50831007) is acknowledged. Yong Du and Zi-Kui Liu acknowledge the Cheung Kong Chair Professorship released by the Minister of Education of China for financial support.
Copyright:
Copyright 2010 Elsevier B.V., All rights reserved.
PY - 2009/12
Y1 - 2009/12
N2 - Based on special quasirandom structures (SQS's) and first-principles calculations, enthalpies of mixing have been predicted for four binary fcc solid solutions in the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems at nine compositions (x = 0.0625, 0.125, 0.1875, 0.25, 0.5, 0.75, 0.8125, 0.875, 0.9375, where x is the mole fraction of A atoms in the A-B binary system). The present results are compared with previous first-principles calculations and thermodynamic modeling results available in the literature. In order to provide insight into the understanding of mixing behavior for these solid solutions, the spatial charge density distributions in these binary solid solutions are also analyzed. The results obtained herein indicate that the SQS model can be used to estimate the thermodynamic properties of solid solutions, especially for metastable phases, the thermodynamic qualities of which are rarely measured.
AB - Based on special quasirandom structures (SQS's) and first-principles calculations, enthalpies of mixing have been predicted for four binary fcc solid solutions in the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems at nine compositions (x = 0.0625, 0.125, 0.1875, 0.25, 0.5, 0.75, 0.8125, 0.875, 0.9375, where x is the mole fraction of A atoms in the A-B binary system). The present results are compared with previous first-principles calculations and thermodynamic modeling results available in the literature. In order to provide insight into the understanding of mixing behavior for these solid solutions, the spatial charge density distributions in these binary solid solutions are also analyzed. The results obtained herein indicate that the SQS model can be used to estimate the thermodynamic properties of solid solutions, especially for metastable phases, the thermodynamic qualities of which are rarely measured.
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U2 - 10.1016/j.calphad.2009.10.007
DO - 10.1016/j.calphad.2009.10.007
M3 - Article
AN - SCOPUS:74249117825
SN - 0364-5916
VL - 33
SP - 769
EP - 773
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
IS - 4
ER -