|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Non-equilibrium Features of Grain Boundaries
||Grain Boundary Structure Characterization with the Smooth Overlap of Atomic Positions Descriptor
||Jonathan Priedeman, Conrad Rosenbrock, Gus Hart, Eric Homer
|On-Site Speaker (Planned)
A complete understanding of grain boundary (GB) structure-property relationships remains elusive, in particular, the connection between atomic and crystallographic structure has only been explored for special GBs. This work uses a novel atomic environment description to demonstrate the existence of a quantifiable link between GB crystallography and atomic structure. This representation, the Smooth Overlap of Atomic Positions (SOAP) descriptor, characterizes atomic environments as 3-D probability densities. The approach produces patterns that are supported by the Structural Unit Model (SUM) but provide a more nuanced description of the GB. Furthermore, the crystallographic trends of both SUM and SOAP manifest notable similarity. The selection of SOAP analysis parameters for best characterization and prediction is discussed. The SOAP descriptor represents a powerful description of GB structure with the potential to connect atomic and crystallographic structure-property relationships. The approach may even enable future prediction of GB atomic structures from crystallographic inputs.
||Planned: Supplemental Proceedings volume