Molecular dynamics simulations of nanocrystalline Ta during uniaxial tensile deformation process

Zhiliang Pan, Yulong Li

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Using molecular dynamics simulations, the microstructure evolution of nanocrystalline Ta under uniaxial tensile loading is investigated. The results show that stress-induced phase transitions from BCC to FCC and HCP structures may take place during the deformation process. The maximum of the fraction of FCC atoms varies with the tensile strength linearly, by which we can find a critical stress when the phase transition takes place. The higher the strain rate is, the later the phase transition occurs. Intergranular fracture is also found during the deformation process. Crack-formation strain is influenced not by the mean grain size, but also by the strain rate and the simulation temperature.

Original languageEnglish
Pages (from-to)831-834
Number of pages4
JournalLixue Xuebao/Chinese Journal of Theoretical and Applied Mechanics
Volume38
Issue number6
StatePublished - Nov 2006

Keywords

  • Intergranular fracture
  • Molecular dynamics
  • Nanocrystalline Ta
  • Phase transition

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