Abstract
This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches[3, 5]. Simulation work done in NiTi and Zr using first principles and semi-empirical potentials is presented. This shows failures of extending equilibrium thermodynamics to the nanoscale, and the crucial importance of system-specific details to the dynamics of martensite formation. The inconsistency between experimental and theoretical crystal structures in NiTi is described, together with its possible resolution in terms of nanoscale effects.
| Original language | English |
|---|---|
| Title of host publication | Solid-Solid Phase Transformations in Inorganic Material 2005, Vol 2 |
| Editors | JM Howe, DE Laughlin, JK Lee, U Dahmen, WA Soffa |
| Place of Publication | WARRENDALE |
| Publisher | MINERALS, METALS & MATERIALS SOC |
| Pages | 153-164 |
| Number of pages | 12 |
| ISBN (Print) | ************* |
| Publication status | Published - 2005 |
| Event | International Conference on Solid-Solid Phase Transformations in Inorganic Materials (PTM 2005) - Phoenix Duration: 29 May 2005 → 3 Jun 2005 |
Conference
| Conference | International Conference on Solid-Solid Phase Transformations in Inorganic Materials (PTM 2005) |
|---|---|
| City | Phoenix |
| Period | 29/05/05 → 3/06/05 |
Keywords / Materials (for Non-textual outputs)
- nitinol
- zirconium
- martensite
- microstructure
- ZIRCONIUM
- SIMULATION
- DEFECT