Simulation of martensitic microstructural evolution in zirconium

U. Pinsook, G.J. Ackland

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)11252-11257
Number of pages6
JournalPhysical review B: Condensed matter and materials physics
Volume58
Issue number17
Publication statusPublished - 1 Nov 1998

Keywords

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

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