|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Automated Calculation of First-principles Based Diffusion Coefficients in Non-dilute Alloys
||Brian Puchala, Sanjeev Kolli, John Goiri, Naga Sri Harsha Gunda, Julija Vinckeviciute, John Thomas, Anton Van der Ven
|On-Site Speaker (Planned)
We have implemented a method for automating the calculation of first-principles based diffusion coefficients in non-dilute alloys in the statistical mechanics software package, CASM. Given a multi-component crystal structure, our method performs symmetry analysis to identify unique diffusion events, including atom-vacancy exchanges, interstitial reactions, multi-atom swaps, and molecular rotations. Next, it enumerates symmetrically unique local environments around the diffusion events and automates high-throughput first-principles nudged elastic band (NEB) calculations which are used to fit local cluster expansions of the activation energy for each event. Finally, the local cluster expansions are used in kinetic Monte Carlo (KMC) calculations of non-dilute diffusion coefficients. We describe the application of this method to the study of phase transformations in metal alloys.
||Planned: Supplemental Proceedings volume