4.6 Article

Deformation mechanism in the mechanical response of nano polycrystalline HCP Zr and Zr-2.5 Nb: An atomistic study

Journal

MATERIALS TODAY COMMUNICATIONS
Volume 33, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.mtcomm.2022.104440

Keywords

Hexagonal close-packed metal; Mechanical deformation; Dislocation; Atomistic simulations

Funding

  1. Atomic Energy of Canada Limited under New Technology Initiatives Fund Program
  2. HighPerformance Computing Cluster at Canadian Nuclear Laboratories

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Deformation-induced dislocations have a significant impact on the mechanical properties of polycrystalline HCP metals. Grain orientation and loading directions affect the nucleation and interactions of dislocations. Alloying improves the deformation resistance of materials.
Deformation-induced dislocations in polycrystalline hexagonal close-packed (HCP) metals have a great influence on the mechanical properties of materials. We use atomistic simulations to study the deformation behavior of Zr and Zr-2.5 Nb. We investigate the effects of grain orientation and loading directions on the nucleation and interactions of dislocations. We find that different deformation modes are activated under different loading directions, which may explain experimentally-observed superior mechanical strength under transverse loading than under radial loading. In addition, our simulations show that alloying leads to a more deformation-resistant material, due to the segregation of solute atoms to grain boundaries (GBs) as well as dislocation pinning, which makes emission from GBs more difficult. This study lays the foundation for investigating deformation through atomistic structural analysis.

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