|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Divergent Properties from Divergent Microstructures: The Effect of Polycrystal Instantiation Methods on Macroscopic Materials Properties.
||Jacob Gruber, Fadi Abdeljawad, Stephen Foiles, Hojun Lim, Garritt Tucker
|On-Site Speaker (Planned)
Polycrystals represent an important category of materials, with wide ranging applications across materials classes, problem domains, and length and time scales. Despite its importance, many models used to generate polycrystalline microstructures for simulation, and especially those most commonly used, often miss critical features of real microstructures. These differences induce significant changes in calculated materials properties. For example, atomistic simulation of the plastic response of polycrystalline FCC metals is found to be dependent on the character of interfaces, which is commonly ignored by polycrystal generation methods. In particular, the nucleation and behavior of dislocations is sensitive to local atomic structure at grain boundaries and triple junctions. This effect is examined in detail using a novel algorithm which refines and controls atomic configurations at interfaces, targeting distributions inferred from experiments under a variety of processing conditions
||Planned: Supplemental Proceedings volume