|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions
||Molecular Dynamics, Dislocation Interactions and Uncertainty
||Lucas Hale, Zachary Trautt, Chandler Becker
|On-Site Speaker (Planned)
Classical atomistic simulations are uniquely suited for studying dislocation interactions since the simulations provide the necessary atomic level description of the defects involved, along with the capability of observing and measuring dynamic behaviors. However, molecular dynamics predictions are dependent on the choice of interatomic potential used. This is especially relevant for defect interaction simulations as the complex conditions observed likely have features outside any potential’s fitted phase space. To help address this, high-throughput tools developed for the NIST Interatomic Potentials Repository are used to perform a variety of molecular dynamics simulations across a number of different potentials to investigate the interaction of bcc dislocations and vacancies. This methodology allows for predictions across potentials to be compared, as well as investigations of how basic materials properties influence the predictions of more complex behaviors.