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Molecular dynamics simulation of the effect of irradiation defects on the mechanical properties of gold.

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Title: Molecular dynamics simulation of the effect of irradiation defects on the mechanical properties of gold.
Authors: Tang, Jinyao1 (AUTHOR), Wang, Dongwei1 (AUTHOR) dongwei1013@sina.cn, Zhang, Zihao1 (AUTHOR), Wang, Peng1 (AUTHOR), Li, Huaqiao1 (AUTHOR), Zhao, Yang1 (AUTHOR)
Source: Molecular Simulation. Jun2026, Vol. 52 Issue 9, p790-807. 18p.
Subjects: Irradiation, Point defects, Dislocations in crystals, Gold, Mechanical behavior of materials, Electric connectors, Molecular dynamics, Elastic modulus
Abstract: Gold (Au) is a key coating material for electrical connectors in extreme irradiation environments for its excellent electrical conductivity and environmental stability. However, the response mechanism of its mechanical properties to irradiation-induced defects remains unclear. We employed molecular dynamics (MD) simulations to systematically investigate the effects of Frenkel pairs (FPs) with different concentrations on the mechanical behaviour of Au with the (100) orientation under uniaxial tension and compression along the [100] direction, shear on the (001) plane, and hydrostatic loading. Results show that: under uniaxial tension, compression and shear loading, the elastic modulus, ultimate strength, and maximum strain of Au decrease monotonically with the increase of defect concentration, indicating a significant deterioration effect of defects on plastic deformation; under hydrostatic load, the stress–strain curves of different defect concentrations almost overlap, indicating that the hydrostatic response is dominated by short-range atomic bonding, and the modulation effect of defects is negligible; Microscopically, 1/6<112> Shockley partial dislocations dominate all deformation modes due to Au's low stacking fault energy. This work clarifies the differential regulation of irradiation defects on Au's mechanical responses, supporting structural design and reliability evaluation of Au coatings for irradiation-exposed electrical connectors. [ABSTRACT FROM AUTHOR]
Copyright of Molecular Simulation is the property of Taylor & Francis Ltd 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.)
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Header DbId: egs
DbLabel: Engineering Source
An: 194088850
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PubTypeId: academicJournal
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: Molecular dynamics simulation of the effect of irradiation defects on the mechanical properties of gold.
– Name: Author
  Label: Authors
  Group: Au
  Data: &lt;searchLink fieldCode=&quot;AR&quot; term=&quot;%22Tang%2C+Jinyao%22&quot;&gt;Tang, Jinyao&lt;/searchLink&gt;&lt;relatesTo&gt;1&lt;/relatesTo&gt; (AUTHOR)&lt;br /&gt;&lt;searchLink fieldCode=&quot;AR&quot; term=&quot;%22Wang%2C+Dongwei%22&quot;&gt;Wang, Dongwei&lt;/searchLink&gt;&lt;relatesTo&gt;1&lt;/relatesTo&gt; (AUTHOR)&lt;i&gt; dongwei1013@sina.cn&lt;/i&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;AR&quot; term=&quot;%22Zhang%2C+Zihao%22&quot;&gt;Zhang, Zihao&lt;/searchLink&gt;&lt;relatesTo&gt;1&lt;/relatesTo&gt; (AUTHOR)&lt;br /&gt;&lt;searchLink fieldCode=&quot;AR&quot; term=&quot;%22Wang%2C+Peng%22&quot;&gt;Wang, Peng&lt;/searchLink&gt;&lt;relatesTo&gt;1&lt;/relatesTo&gt; (AUTHOR)&lt;br /&gt;&lt;searchLink fieldCode=&quot;AR&quot; term=&quot;%22Li%2C+Huaqiao%22&quot;&gt;Li, Huaqiao&lt;/searchLink&gt;&lt;relatesTo&gt;1&lt;/relatesTo&gt; (AUTHOR)&lt;br /&gt;&lt;searchLink fieldCode=&quot;AR&quot; term=&quot;%22Zhao%2C+Yang%22&quot;&gt;Zhao, Yang&lt;/searchLink&gt;&lt;relatesTo&gt;1&lt;/relatesTo&gt; (AUTHOR)
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  Data: &lt;searchLink fieldCode=&quot;JN&quot; term=&quot;%22Molecular+Simulation%22&quot;&gt;Molecular Simulation&lt;/searchLink&gt;. Jun2026, Vol. 52 Issue 9, p790-807. 18p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: &lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Irradiation%22&quot;&gt;Irradiation&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Point+defects%22&quot;&gt;Point defects&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Dislocations+in+crystals%22&quot;&gt;Dislocations in crystals&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Gold%22&quot;&gt;Gold&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Mechanical+behavior+of+materials%22&quot;&gt;Mechanical behavior of materials&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Electric+connectors%22&quot;&gt;Electric connectors&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Molecular+dynamics%22&quot;&gt;Molecular dynamics&lt;/searchLink&gt;&lt;br /&gt;&lt;searchLink fieldCode=&quot;DE&quot; term=&quot;%22Elastic+modulus%22&quot;&gt;Elastic modulus&lt;/searchLink&gt;
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Gold (Au) is a key coating material for electrical connectors in extreme irradiation environments for its excellent electrical conductivity and environmental stability. However, the response mechanism of its mechanical properties to irradiation-induced defects remains unclear. We employed molecular dynamics (MD) simulations to systematically investigate the effects of Frenkel pairs (FPs) with different concentrations on the mechanical behaviour of Au with the (100) orientation under uniaxial tension and compression along the [100] direction, shear on the (001) plane, and hydrostatic loading. Results show that: under uniaxial tension, compression and shear loading, the elastic modulus, ultimate strength, and maximum strain of Au decrease monotonically with the increase of defect concentration, indicating a significant deterioration effect of defects on plastic deformation; under hydrostatic load, the stress–strain curves of different defect concentrations almost overlap, indicating that the hydrostatic response is dominated by short-range atomic bonding, and the modulation effect of defects is negligible; Microscopically, 1/6&lt;112&gt; Shockley partial dislocations dominate all deformation modes due to Au&#39;s low stacking fault energy. This work clarifies the differential regulation of irradiation defects on Au&#39;s mechanical responses, supporting structural design and reliability evaluation of Au coatings for irradiation-exposed electrical connectors. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: &lt;i&gt;Copyright of Molecular Simulation is the property of Taylor &amp; Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder&#39;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.&lt;/i&gt; (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1080/08927022.2026.2665237
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 18
        StartPage: 790
    Subjects:
      – SubjectFull: Irradiation
        Type: general
      – SubjectFull: Point defects
        Type: general
      – SubjectFull: Dislocations in crystals
        Type: general
      – SubjectFull: Gold
        Type: general
      – SubjectFull: Mechanical behavior of materials
        Type: general
      – SubjectFull: Electric connectors
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Elastic modulus
        Type: general
    Titles:
      – TitleFull: Molecular dynamics simulation of the effect of irradiation defects on the mechanical properties of gold.
        Type: main
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          Name:
            NameFull: Tang, Jinyao
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            NameFull: Wang, Dongwei
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            NameFull: Zhang, Zihao
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            NameFull: Wang, Peng
      – PersonEntity:
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            NameFull: Li, Huaqiao
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            NameFull: Zhao, Yang
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          Dates:
            – D: 01
              M: 06
              Text: Jun2026
              Type: published
              Y: 2026
          Identifiers:
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              Value: 52
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              Value: 9
          Titles:
            – TitleFull: Molecular Simulation
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