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Diffusion, atomic transport, and ordering in Al-Zr alloys: FCC and liquid phases.

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Title: Diffusion, atomic transport, and ordering in Al-Zr alloys: FCC and liquid phases.
Authors: Osetskiy, Yuri1 (AUTHOR) osetskiyyn@ornl.gov, Plotkowski, Alex1 (AUTHOR), Yang, Ying1 (AUTHOR)
Source: Acta Materialia. Nov2023, Vol. 260, pN.PAG-N.PAG. 1p.
Subjects: Face centered cubic structure, Kirkendall effect, Chemical processes, Computer simulation, Order picking systems, Acceleration (Mechanics)
Abstract: Additive manufacturing of materials with controlled microstructure demands knowledge of atomic scale properties near the solid-liquid transition state. Many of these properties are not affordable by experimental techniques and computer modeling is the possible solution to the problem. In this paper, we present the results of an extended atomistic study of intrinsic atomic transport due to vacancy diffusion in FCC and L12 solid phases and diffusion in the liquid phase of Al-Zr alloys. A deceleration of the overall self-diffusion was observed when Zr was added to Al. The effect was stronger in the solid and weaker in the liquid. Additionally, the effect was strongly temperature dependent in the solid phases, but not in the liquid. Atomic transport was chemically biased: transport of Zr atoms was significantly slower than that of Al atoms, and this bias effect was stronger in the solid phases. The overall diffusion and chemical ordering processes in the liquid state were five to six orders in magnitude faster than in the solid. Chemical short-range order parameters in the liquid saturated at values close to those in the ordered L12 structure of Al3Zr. Chemical and structural ordering in the solid phases was negligible over the modeled microsecond time scale. The results are discussed in view of optimizing additive manufacturing parameters for the controlled formation of metastable L1 2 precipitates. [Display omitted] [ABSTRACT FROM AUTHOR]
Copyright of Acta Materialia 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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Header DbId: egs
DbLabel: Engineering Source
An: 172347455
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Label: Title
  Group: Ti
  Data: Diffusion, atomic transport, and ordering in Al-Zr alloys: FCC and liquid phases.
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  Label: Authors
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  Data: <searchLink fieldCode="AR" term="%22Osetskiy%2C+Yuri%22">Osetskiy, Yuri</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> osetskiyyn@ornl.gov</i><br /><searchLink fieldCode="AR" term="%22Plotkowski%2C+Alex%22">Plotkowski, Alex</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yang%2C+Ying%22">Yang, Ying</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Acta+Materialia%22">Acta Materialia</searchLink>. Nov2023, Vol. 260, pN.PAG-N.PAG. 1p.
– Name: Subject
  Label: Subjects
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  Data: <searchLink fieldCode="DE" term="%22Face+centered+cubic+structure%22">Face centered cubic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Kirkendall+effect%22">Kirkendall effect</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+processes%22">Chemical processes</searchLink><br /><searchLink fieldCode="DE" term="%22Computer+simulation%22">Computer simulation</searchLink><br /><searchLink fieldCode="DE" term="%22Order+picking+systems%22">Order picking systems</searchLink><br /><searchLink fieldCode="DE" term="%22Acceleration+%28Mechanics%29%22">Acceleration (Mechanics)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Additive manufacturing of materials with controlled microstructure demands knowledge of atomic scale properties near the solid-liquid transition state. Many of these properties are not affordable by experimental techniques and computer modeling is the possible solution to the problem. In this paper, we present the results of an extended atomistic study of intrinsic atomic transport due to vacancy diffusion in FCC and L12 solid phases and diffusion in the liquid phase of Al-Zr alloys. A deceleration of the overall self-diffusion was observed when Zr was added to Al. The effect was stronger in the solid and weaker in the liquid. Additionally, the effect was strongly temperature dependent in the solid phases, but not in the liquid. Atomic transport was chemically biased: transport of Zr atoms was significantly slower than that of Al atoms, and this bias effect was stronger in the solid phases. The overall diffusion and chemical ordering processes in the liquid state were five to six orders in magnitude faster than in the solid. Chemical short-range order parameters in the liquid saturated at values close to those in the ordered L12 structure of Al3Zr. Chemical and structural ordering in the solid phases was negligible over the modeled microsecond time scale. The results are discussed in view of optimizing additive manufacturing parameters for the controlled formation of metastable L1 2 precipitates. [Display omitted] [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Acta Materialia 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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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1016/j.actamat.2023.119306
    Languages:
      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Face centered cubic structure
        Type: general
      – SubjectFull: Kirkendall effect
        Type: general
      – SubjectFull: Chemical processes
        Type: general
      – SubjectFull: Computer simulation
        Type: general
      – SubjectFull: Order picking systems
        Type: general
      – SubjectFull: Acceleration (Mechanics)
        Type: general
    Titles:
      – TitleFull: Diffusion, atomic transport, and ordering in Al-Zr alloys: FCC and liquid phases.
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            NameFull: Osetskiy, Yuri
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            NameFull: Plotkowski, Alex
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            NameFull: Yang, Ying
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          Dates:
            – D: 01
              M: 11
              Text: Nov2023
              Type: published
              Y: 2023
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              Value: 260
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