Complex martensitic nanostructure in Zr nanowires: A molecular dynamics study

We use molecular dynamics to characterize the martensitic nanostructure that develops when bcc Zr nanowires are cooled down and transform to hcp (martensite). We find that size has a strong effect on nanostructure and even very small wires (a few nanometers in diameter) exhibit complex, multidomain structures with large internal strains (up to similar to 6%). Long and thin wires result in domains coexisting along their axes while those with small aspect ratios exhibit coexistence of domains within their cross-section. We also that find regions of fcc Zr that develop to bridge neighboring hcp domains