|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Rational Design and Parametric Uncertainty Analysis of Classical Interatomic Potentials
||Eugene Ragasa, Christopher O'Brien, Richard Hennig, Stephen Foiles, Simon R Phillpot
|On-Site Speaker (Planned)
||Simon R Phillpot
Parameterization of an empirical potential can be performed through an estimation of the Pareto surface to produce an ensemble of potentials for predictive fidelity and robustness. This process produces a wealth of information which can be used to explore the relationship between parametric uncertainty and the accuracy of material properties predictions. An analysis of the parameterization of a Buckingham potential for MgO is presented. Analysis of the Pareto surface is used to assess the efficacy of different representations for interatomic potential functional forms. An analysis of the different embedding functions for the Ni EAM potential is discussed.
This work was supported by Sandia Laboratory Directed Research and Development and by funding from the University of Florida Division of Sponsored Programs.
||Planned: Supplemental Proceedings volume