Inverse martensitic transformation in Zr nanowires

SZ Li and XD Ding and J Li and XB Ren and J Sun and E Ma and T Lookman, PHYSICAL REVIEW B, 81, 245433 (2010).

DOI: 10.1103/PhysRevB.81.245433

Like martensitic transformations (MTs), inverse martensitic transformations (IMTs) are shear-dominant diffusionless transformations, but are driven by reduction in interfacial energies rather than bulk free energies, and exhibit distinctive behavior such as instantaneous initiation (like spinodal decomposition) and self-limiting lengthscale. Bulk Zr metal is known to undergo normal MT from the high-temperature bcc phase to the low-temperature hcp phase. Using molecular dynamics simulations we demonstrate that, unlike in the bulk, an IMT to the bcc structure can occur in <(1) over bar 100 >-oriented hcp Zr nanowires at low temperatures, which is driven by the reduction in the nanowire surface energy. The bcc domains subsequently become distorted and transform into a new <(1) over bar(1) over bar 20 >-oriented hcp domain, leading to reorientation of the nanowire. This behavior has implications for the study of structural transformations at the nanoscale and surface patterning.

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