Study of size effects in the structural transformations in bcc Zr films

TL;DR

This study investigates how film thickness and temperature influence structural phase transformations in bcc zirconium films using molecular dynamics simulations, revealing size-dependent transformation mechanisms and surface morphologies.

Contribution

It provides new insights into the size-dependent phase transformation mechanisms and surface structures in bcc Zr films through detailed molecular dynamics analysis.

Findings

Films up to 6.1 nm undergo orientational transition via metastable fcc phase.

Thicker films form twin fcc phases and exhibit martensitic transformations.

Bulk and elastic moduli calculations confirm lattice stability conditions.

Abstract

The effect of the film thickness and temperature on structural phase transformations in infinite films of bcc zirconium with (001) crystallographic orientation is studied by the molecular dynamics method with a many-body potential of interatomic interaction obtained within the embedded atom model. It is shown that the mechanism, sequence and final structures of phase transitions in bcc Zr films essentially depend on the film thickness. The films with (001) surface up to 6.1 nm thick experience an orientational transition into the bcc (110) phase through an intermediate metastable fcc phase, and then, on cooling, a diffuse bcc (110) $\rightarrow$ hcp transition is observed. In films 6.1 to 8.2 nm thick there forms, on cooling, a twin fcc phase as a result of shear deformation, so that the film surface acquires stepped relief. With further increase of the bcc (001) film thickness there occurs martensitic transformation with the formation of a twin hcp structure, and the film has a wavy surface. The bulk and elastic moduli are calculated for the bcc and fcc lattices. It is shown that for the fcc phase the lattice stability conditions are satisfied in both bulk and film systems.