First-principles study of binary special quasirandom structures for the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems

Aijun Wang, Liangcai Zhou, Yi Kong, Yong Du, Zi-kui Liu, Shunli Shang, Yifang Ouyang, Jiong Wang, Lijun Zhang, Jianchuan Wang

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Pages (from-to)769-773
Number of pages5
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume33
Issue number4
DOIs
StatePublished - Dec 1 2009

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Solid solutions
Thermodynamics
Metastable phases
Model structures
Charge density
Enthalpy
Thermodynamic properties
Atoms
Chemical analysis

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

Wang, Aijun ; Zhou, Liangcai ; Kong, Yi ; Du, Yong ; Liu, Zi-kui ; Shang, Shunli ; Ouyang, Yifang ; Wang, Jiong ; Zhang, Lijun ; Wang, Jianchuan. / First-principles study of binary special quasirandom structures for the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems. In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 2009 ; Vol. 33, No. 4. pp. 769-773.
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First-principles study of binary special quasirandom structures for the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems. / Wang, Aijun; Zhou, Liangcai; Kong, Yi; Du, Yong; Liu, Zi-kui; Shang, Shunli; Ouyang, Yifang; Wang, Jiong; Zhang, Lijun; Wang, Jianchuan.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 33, No. 4, 01.12.2009, p. 769-773.

Research output: Contribution to journalArticle

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AU - Wang, Aijun

AU - Zhou, Liangcai

AU - Kong, Yi

AU - Du, Yong

AU - Liu, Zi-kui

AU - Shang, Shunli

AU - Ouyang, Yifang

AU - Wang, Jiong

AU - Zhang, Lijun

AU - Wang, Jianchuan

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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.

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