Deformation processes in polycrystalline Zr by molecular dynamics simulations

Zizhe Lu, Mark J. Noordhoek, Aleksandr Chernatynskiy, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


Molecular dynamics simulation is used to characterize the deformation behavior of polycrystalline Zr. The predictions of two different potentials, an embedded atom method potential and a charge optimized many body potential are compared. The experimentally observed prismatic dislocations, pyramidal dislocations and twinning behaviors are produced in the simulations of [112¯0] and [0 0 0 1] textured structures and in fully 3D structure simulations. The relationship between the generalized stacking fault energy and the mechanical properties is discussed. In particular we find that the different shapes of the generalized stacking-fault energy curve for the two different interatomic descriptions of Zr have a significant effect on the deformation mechanisms. The deformation behavior of Zr is compared with analogous simulations of deformation of polycrystalline Mg.

Original languageEnglish (US)
Pages (from-to)147-159
Number of pages13
JournalJournal of Nuclear Materials
StatePublished - Jul 1 2015

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Materials Science(all)
  • Nuclear Energy and Engineering


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