Smart Boundary Conditions for MD Simulations
Abstract
We have augmented the equations of motion for the isothermal-isostress ensemble with new dynamical variables that control the boundary conditions. These additional degrees of freedom allow for slip, twin, and screw motion on a specified crystallographic plane. The trajectories of these new variables are governed by the tractions applied to the simulation cell across the specified plane and the components of the interatomic forces which cross this surface, and seek to balance the work required to deform the simulation cell with and without creating a new solid-solid interface. Animations of a Martensitic phase transformation are presented, and their relation to theories of Martensite nucleation and to dislocations is discussed.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1998
- Bibcode:
- 1998APS..MAR.U1802L