| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithm Development in Materials Science and Engineering
|
| Presentation Title |
Isolated Dislocation Core Energy from First Principles Energy Density Method |
| Author(s) |
Yang Dan, Dallas R. Trinkle |
| On-Site Speaker (Planned) |
Dallas R. Trinkle |
| Abstract Scope |
The energy per length of a dislocation controls a variety of phenomena in plastic deformation: the bowing of dislocations, the formation of kinks and jogs, and even provides a driving force for dislocation recovery. The line energy is the sum of two contributions: a long-range contribution that can be computed using linear elasticity theory and a "core" energy that can only be treated accurately with atomistic scale modeling. First principles calculations have been used to study dislocation geometry for the past two decades, but boundary conditions--either periodic, fixed, or flexible--have made the computation of the core energy of an isolated dislocation difficult. Recent advances in the first principles energy density method allow the spatial partitioning of energy, which in turn, permits new analysis of the dislocation core and definition of the core energy. We will showcase this approach with basal and prismatic a-type screw dislocation cores in magnesium. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |