Edinburgh Research Explorer

Simulation of martensitic microstructural evolution in zirconium

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)11252-11257
Number of pages6
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume58
Issue number17
StatePublished - 1 Nov 1998

Abstract

A twinned microstructure is frequently observed after a martensitic phase transition. In this paper we investigate the atomic-level processes associated with the twin formation in a model system, using a many-body potential parametrized to represent zirconium. Molecular-dynamics simulations of the martensitic phase transition from bcc to hcp in zirconium show the evolution of a laminated twinned microstructure. Plastic deformation also occurs, creating basal stacking faults. The plastic deformation is such as to cause a rotation of the twins. This alters the twinning angle to the 61.5° angle of the low-energy (1011)hcp twins. These are thus identified as a cause of microscopic irreversibility in the transition.

    Research areas

  • COMPUTER-SIMULATION, PHASE, METALS, ZR, TRANSFORMATIONS, MINIMIZERS, DYNAMICS, DEFECTS, MODEL, HCP

ID: 11410006