| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Atomistic Simulations Linked to Experiments to Understand Mechanical Behavior: A MPMD Symposium in Honor of Professor Diana Farkas
|
| Presentation Title |
Dislocation Slip in bcc Nb from Large-Scale Molecular Dynamics Simulations |
| Author(s) |
Pedro Borges, Nicolas Bertin, Vasily Bulatov |
| On-Site Speaker (Planned) |
Pedro Borges |
| Abstract Scope |
We perform large-scale molecular dynamics simulations to study dislocation slip in bcc Nb. In detail, we use the dislocation extraction algorithm (DXA) and a sweep-tracing algorithm (STA) to detect the Burgers vector of the dislocation lines and elementary slip facets connecting successive snapshots, respectively. We find that empirical versus machine learning (ML) potentials provide contrasting results for the dislocation deformation behavior at cryogenic temperatures. Specifically, whereas the empirical potential simulations show dislocation slip primary along {112} planes, being marked by twinning/anti-twinning asymmetry, {110} plane slip is predominant in the ML potential simulations, which features some degree of anomalous slip. Further, we correlate these observations on deformation behavior to the core structure of screw dislocations, namely degenerated versus compact cores predicted by the empirical versus ML potentials, respectively. At last, we link details of the dislocation core properties, and ultimately slip, to key signatures in bonding in the bcc lattice. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Mechanical Properties |