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 language | English |
|---|---|
| Pages (from-to) | 11252-11257 |
| Number of pages | 6 |
| Journal | Physical review B |
| Volume | 58 |
| Issue number | 17 |
| Publication status | Published - 1 Nov 1998 |
Keywords / Materials (for Non-textual outputs)
- COMPUTER-SIMULATION
- PHASE
- METALS
- ZR
- TRANSFORMATIONS
- MINIMIZERS
- DYNAMICS
- DEFECTS
- MODEL
- HCP