Strain induced phase transformation in zirconium thin films

Zahabul Islam, Md Amanul Haque

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

While high temperature is known to transform zirconium from the hexagonal closed pack (hcp) to the body centered cubic (bcc) phase, there is little or no evidence of mechanical strain induced transformation to the face centered cubic (fcc) phase in the literature. We performed molecular dynamics simulation to show irreversible hcp to fcc phase transformation in zirconium, triggered at about 14.6% tensile strain. The transformation mechanism depends on the crystallographic direction of loading. Gliding of Shockley partial dislocations on prism plane {101¯0} is suggested facilitate this transformation. Nudged elastic band (NEB) theory was used to estimate the transformation energy barrier, which was observed to decrease with any increase in temperature.

Original languageEnglish (US)
Pages (from-to)425-430
Number of pages6
JournalComputational Materials Science
Volume143
DOIs
StatePublished - Feb 15 2018

Fingerprint

Phase Transformation
Zirconium
phase transformations
Thin Films
Phase transitions
Thin films
Tensile strain
Energy barriers
thin films
Prisms
Hexagon
Molecular dynamics
Face
gliding
Closed
Temperature
Prism
Computer simulation
Dislocation
Molecular Dynamics Simulation

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

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Strain induced phase transformation in zirconium thin films. / Islam, Zahabul; Haque, Md Amanul.

In: Computational Materials Science, Vol. 143, 15.02.2018, p. 425-430.

Research output: Contribution to journalArticle

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AB - While high temperature is known to transform zirconium from the hexagonal closed pack (hcp) to the body centered cubic (bcc) phase, there is little or no evidence of mechanical strain induced transformation to the face centered cubic (fcc) phase in the literature. We performed molecular dynamics simulation to show irreversible hcp to fcc phase transformation in zirconium, triggered at about 14.6% tensile strain. The transformation mechanism depends on the crystallographic direction of loading. Gliding of Shockley partial dislocations on prism plane {101¯0} is suggested facilitate this transformation. Nudged elastic band (NEB) theory was used to estimate the transformation energy barrier, which was observed to decrease with any increase in temperature.

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