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Mechanical properties of nanocrystalline nanoporous gold complicated by variation of grain and ligament: A molecular dynamics simulation

  • JieJie Li
  • YueHui Xian
  • HongJian Zhou
  • RunNi Wu
  • GuoMing Hu
  • Re Xia
Article
  • 16 Downloads

Abstract

A series of large-scale molecular dynamics (MD) simulations has been performed to study the effects of grain size and ligament diameter on the mechanical properties of nanocrystalline nanoporous gold. Such simulations indicate that the principal deformation mechanism is a combination of grain boundary sliding, grain rotation and dislocation movement. The results of uniaxial tensile tests reveal the presence of a reverse Hall-Petch relation between strength and nominal grain size, rather than the conventional Hall-Petch relationship in the present range of nominal grain size (7.9–52.7 nm). An increase of flow stress may possibly attribute to the lower total proportion of grain boundary sliding and grain rotation in the deformation of samples with larger grain size. The Young’s modulus shows a linear relation with the reciprocal of nominal grain size, which depends largely on the volume fraction of grain boundaries and thus decreasing grain size leads to relatively lower Young’s modulus. MD simulations on samples with ligament diameter ranging from 4.07 to 8.10 nm are also carried out and results show that the increasing ligament diameter resulted in decreased flow stress and increased Young’s modulus.

Keywords

nanocrystalline nanoporous gold grain-size effect ligament-size effect mechanical properties molecular dynamics 

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Copyright information

© Science China Press and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • JieJie Li
    • 1
  • YueHui Xian
    • 1
  • HongJian Zhou
    • 1
  • RunNi Wu
    • 1
  • GuoMing Hu
    • 1
  • Re Xia
    • 1
    • 2
  1. 1.Key Laboratory of Hydraulic Machinery Transients, Ministry of EducationWuhan UniversityWuhanChina
  2. 2.Hubei Key Laboratory of Waterjet Theory and New TechnologyWuhan UniversityWuhanChina

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