View in EDS

Application of the OpenCalphad software to optimization of the Au-Mg system.

Saved in:
Bibliographic Details
Title: Application of the OpenCalphad software to optimization of the Au-Mg system.
Authors: Gierlotka, Wojciech1 (AUTHOR) wojtek@gms.ndhu.edu.tw, Dębski, Adam2 (AUTHOR), Gąsior, Władysław2 (AUTHOR), Dębski, Roman3 (AUTHOR), Pęska, Magda4 (AUTHOR), Polański, Marek4 (AUTHOR)
Source: CALPHAD. Jun2025, Vol. 89, pN.PAG-N.PAG. 1p.
Subjects: Molecular dynamics, Ab-initio calculations, Phase equilibrium, Specific heat, Application software
Abstract: Ab initio calculations were used to determine the energy of formation, the molar specific heat at constant pressure of intermetallic phases, the change in the enthalpy of mixing of liquid solutions, and the phase equilibrium diagram for the gold-magnesium system. The calculations of the mixing enthalpy change of liquid Au-Mg solutions were conducted with the use of the VASP program and the density functional method (DFT), the parameterized pseudopotential functional of the general gradient approximation (GGA), the projector-amplified wave method (PAW), the ab initio molecular dynamics method (AIMD) and the Miedema model. The calculated thermodynamic data, combined with existing literature on phase equilibria, were utilized to optimize the binary Au-Mg system. The thermodynamic optimization was performed using the OpenCalphad software. The resulting consistent set of Gibbs energies can serve as a reliable foundation for future research and development involving this binary system and for modeling the phase equilibria for the multicomponent systems with Au and Mg components. [ABSTRACT FROM AUTHOR]
Copyright of CALPHAD is the property of Pergamon Press - An Imprint of Elsevier Science 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
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 185748274
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Application of the OpenCalphad software to optimization of the Au-Mg system.
– Name: Author
  Label: Authors
  Group: Au
  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)<br /><searchLink fieldCode="AR" term="%22Dębski%2C+Roman%22">Dębski, Roman</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pęska%2C+Magda%22">Pęska, Magda</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Polański%2C+Marek%22">Polański, Marek</searchLink><relatesTo>4</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22CALPHAD%22">CALPHAD</searchLink>. Jun2025, Vol. 89, pN.PAG-N.PAG. 1p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</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="%22Specific+heat%22">Specific heat</searchLink><br /><searchLink fieldCode="DE" term="%22Application+software%22">Application software</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Ab initio calculations were used to determine the energy of formation, the molar specific heat at constant pressure of intermetallic phases, the change in the enthalpy of mixing of liquid solutions, and the phase equilibrium diagram for the gold-magnesium system. The calculations of the mixing enthalpy change of liquid Au-Mg solutions were conducted with the use of the VASP program and the density functional method (DFT), the parameterized pseudopotential functional of the general gradient approximation (GGA), the projector-amplified wave method (PAW), the ab initio molecular dynamics method (AIMD) and the Miedema model. The calculated thermodynamic data, combined with existing literature on phase equilibria, were utilized to optimize the binary Au-Mg system. The thermodynamic optimization was performed using the OpenCalphad software. The resulting consistent set of Gibbs energies can serve as a reliable foundation for future research and development involving this binary system and for modeling the phase equilibria for the multicomponent systems with Au and Mg components. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of CALPHAD is the property of Pergamon Press - An Imprint of Elsevier Science 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.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=185748274
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.calphad.2025.102835
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
      – SubjectFull: Phase equilibrium
        Type: general
      – SubjectFull: Specific heat
        Type: general
      – SubjectFull: Application software
        Type: general
    Titles:
      – TitleFull: Application of the OpenCalphad software to optimization of the Au-Mg system.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Gierlotka, Wojciech
      – PersonEntity:
          Name:
            NameFull: Dębski, Adam
      – PersonEntity:
          Name:
            NameFull: Gąsior, Władysław
      – PersonEntity:
          Name:
            NameFull: Dębski, Roman
      – PersonEntity:
          Name:
            NameFull: Pęska, Magda
      – PersonEntity:
          Name:
            NameFull: Polański, Marek
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 06
              Text: Jun2025
              Type: published
              Y: 2025
          Identifiers:
            – Type: issn-print
              Value: 03645916
          Numbering:
            – Type: volume
              Value: 89
          Titles:
            – TitleFull: CALPHAD
              Type: main
ResultId 1