| About this Abstract |
| Meeting |
MS&T21: Materials Science & Technology
|
| Symposium
|
Multi Scale Modeling of Microstructure Deformation in Material Processing
|
| Presentation Title |
Enabling Accurate Coarse-grained Atomistic Simulation of Defect Behavior in Random Alloys |
| Author(s) |
Kevin Chu, Adrian Diaz, Youping Chen, David L McDowell |
| On-Site Speaker (Planned) |
Kevin Chu |
| Abstract Scope |
Concurrent multiscale modeling of random alloys faces a key complexity not encountered in purely atomistic or continuum models. Namely, the treatment of transition regions between length scales is of critical importance. Previously, force/energy-coupling based approaches have insufficiently addressed the stress fluctuations associated with solute misfit strains, especially close to the interface region. Here, we present a number of recent methodology advances in the Concurrent Atomistic-Continuum (CAC) implementation, including the leveraging of average EAM potentials, that allow for the dynamic simulation of large-scale multicomponent systems. The coupling artifacts present in other theories are eliminated in the CAC approach. We compute dislocation mobility trends across a composition range targeting 3XX austenitic stainless steels. |