Molecular Dynamics Study of Tantalum Dislocation Mobility

This poster will describe the Molecular Dynamics (MD) simulation of single dislocations in Ta. Classical MD calculations were carried out using interatomic potentials developed in-house, which are suitable for plasticity studies over a range of temperatures and pressures. These calculations were optimised by taking into consideration the effect of the size of the simulation box, the dislocation velocity and the difference in behaviour between the twinning and the anti-twinning directions. Simulations were performed over a range of temperatures, pressures and dislocation velocities, and the Schmid stress calculated, providing important data for constraining mobility laws capturing non-Schmid behaviour in Ta, suitable for use in crystal plasticity simulations at the mesoscale.

​​​UK Ministry of Defence © Crown Owned Copyright 2025/AWE