Molecular dynamics simulation study of the effect of temperature and grain size on the deformation behavior of polycrystalline cementite

Hadi Ghaffarian, Ali Karimi Taheri, Keonwook Kang, Seunghwa Ryu

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Molecular dynamics simulations combined with quantitative atomic displacement analyses were performed to study the deformation behaviors of polycrystalline cementite (Fe3C). At low temperature and large grain size, dislocation glide acts as the preferred deformation mechanism. Due to the limited number of slip systems at low temperature, polycrystalline cementite breaks by forming voids at grain boundaries upon tensile loading. When the temperature rises or the grain size reduces, grain boundary sliding becomes the primary mechanism and plastic deformation is accommodated effectively.

Original languageEnglish
Pages (from-to)23-26
Number of pages4
JournalScripta Materialia
Issue number1
Publication statusPublished - 2015 Jan 1


All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys

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