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.
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