|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Mechanical Behavior at the Nanoscale IV
||How Strongly Does Calculation Method Influence Atomistic Predictions of Mechanical Properties?
||Lucas Hale, Chandler Becker, Zachary Trautt
|On-Site Speaker (Planned)
Classical atomistic techniques are powerful computational tools that can provide atomic-level predictions of mechanical behaviors at the nanoscale. However, performing meaningful simulations requires understanding the strengths and limitations of different interatomic potentials in order to appropriately select potentials for specific use cases and to properly analyze the generated results. Here, we use the iprPy computational framework to characterize a wide range of interatomic potentials based on how they predict a variety of bulk and defect properties. A focus is placed on the importance of making calculation methodologies transparent and investigating how different methodologies may influence the predicted properties. Analysis of the results will reveal any trends and help identify relations between basic properties and more complex mechanical behaviors.
||Planned: Supplemental Proceedings volume