Modeling Dynamically and Spatially Complex Materials
EMSL Project ID
9996
Abstract
The stability and dynamics of complex materials is an important problem in materials science. The specific problems of interest in our research include the martensitic phase transformations of titanium, the role of point defects in these transitions, the dislocation motion in refractory metals, and interstitial silicon and boron defect cluster in crystalline silicon. The study of complex many-atom systems requires a multi-level approach with methods ranging from accelerated molecular dynamics simulations of large systems to density functional relaxations for smaller structures, and quantum Monte-Carlo calculations for defect formation and migration energies.
Project Details
Project type
Exploratory Research
Start Date
2004-07-14
End Date
2005-12-15
Status
Closed
Released Data Link
Team
Principal Investigator