|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Interface-driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry
||High-throughput Grain Boundary Property Calculations: Barriers and Solutions
||Jonathan Humberson, Elizabeth Holm
|On-Site Speaker (Planned)
Modern high-performance computing has enabled the calculation of large databases of material properties that not only directly inform the creation of novel materials and processes, but also serve as valuable input to more coarse-grained methods of simulation. However, with the ability to perform such high-throughput simulations also comes a new set of questions about appropriate methods and the validity of such results. Here, we take as an example a set of grain boundaries from the first high-throughput set of calculations of grain boundary energies and mobilities. We examine the surprising features seen these boundaries that are not accounted for in the original methodology, and describe how the automated analysis of data sets may be modified to detect and account for these phenomena. Finally, we also suggest a general outline for how to approach future high-throughput grain boundary calculations in a way that yields greater confidence in the results.
||Planned: A print-only volume