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Thermodynamics of point defects in the AlSb phase and its influence on phase equilibrium.

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Title: Thermodynamics of point defects in the AlSb phase and its influence on phase equilibrium.
Authors: Gierlotka, Wojciech1 (AUTHOR) wojtek@gms.ndhu.edu.tw, Dębski, Adam2 (AUTHOR), Gąsior, Władysław2 (AUTHOR)
Source: Computational Materials Science. Jun2025, Vol. 256, pN.PAG-N.PAG. 1p.
Subjects: Carrier density, Ab-initio calculations, Phase equilibrium, Density functional theory, Point defects
Abstract: [Display omitted] This study presents a comprehensive theoretical analysis of the formation energies of native defects in the AlSb intermetallic phase. Ab initio calculations based on density functional theory (DFT) are used to determine the equilibrium concentration of intrinsic defects as a function of temperature, from which the theoretical homogeneity range of the AlSb phase is derived. The effect of extrinsic doping on carrier concentrations, including electrons and holes, is also investigated for several dopants, such as Cd, Ge, Se, Si, Te, and Zn. The results indicate a significant influence of doping, particularly in the absence of annealing, on the material's carrier concentration, with important implications for its semiconducting properties. A new thermodynamic description of the Al-Sb system is also proposed based on the calculated defect formation energies. The model successfully reproduces thermochemical data and phase equilibria information available in the literature, including the phase diagram and mixing enthalpy. This work provides information on the thermodynamics of the Al-Sb phases and the possibilities of optimizing properties important for industrial applications. [ABSTRACT FROM AUTHOR]
Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 185442977
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  Data: Thermodynamics of point defects in the AlSb phase and its influence on phase equilibrium.
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  Data: <searchLink fieldCode="AR" term="%22Gierlotka%2C+Wojciech%22">Gierlotka, Wojciech</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> wojtek@gms.ndhu.edu.tw</i><br /><searchLink fieldCode="AR" term="%22Dębski%2C+Adam%22">Dębski, Adam</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Gąsior%2C+Władysław%22">Gąsior, Władysław</searchLink><relatesTo>2</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Jun2025, Vol. 256, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Carrier+density%22">Carrier density</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Phase+equilibrium%22">Phase equilibrium</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Point+defects%22">Point defects</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [Display omitted] This study presents a comprehensive theoretical analysis of the formation energies of native defects in the AlSb intermetallic phase. Ab initio calculations based on density functional theory (DFT) are used to determine the equilibrium concentration of intrinsic defects as a function of temperature, from which the theoretical homogeneity range of the AlSb phase is derived. The effect of extrinsic doping on carrier concentrations, including electrons and holes, is also investigated for several dopants, such as Cd, Ge, Se, Si, Te, and Zn. The results indicate a significant influence of doping, particularly in the absence of annealing, on the material's carrier concentration, with important implications for its semiconducting properties. A new thermodynamic description of the Al-Sb system is also proposed based on the calculated defect formation energies. The model successfully reproduces thermochemical data and phase equilibria information available in the literature, including the phase diagram and mixing enthalpy. This work provides information on the thermodynamics of the Al-Sb phases and the possibilities of optimizing properties important for industrial applications. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1016/j.commatsci.2025.113934
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Carrier density
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
      – SubjectFull: Phase equilibrium
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Point defects
        Type: general
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      – TitleFull: Thermodynamics of point defects in the AlSb phase and its influence on phase equilibrium.
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            NameFull: Dębski, Adam
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            – D: 20
              M: 06
              Text: Jun2025
              Type: published
              Y: 2025
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