Symposium TC05—Uncertainty Quantification in Multiscale Materials Simulation

Methods in computational materials science have now evolved to have sufficient fidelity at different length and time scales that simulations results can often be directly compared with experiments and contribute to materials engineering. Moreover, in many cases a simulation at a given length and time scale receives information from experiments and simulations at other length and time scales that guide the form of the model and imply values of model parameters. The inherent data synthesis in this process influences the fidelity of the resulting model. For materials simulations to provide integral support of materials design and qualification processes, it is important to understand the implications of this coupling of scales in order to make sufficiently accurate predictions with quantified uncertainty. This symposium will focus on four critical aspects of multiscale simulation.

Verification (V) addresses the issue of the correct discretization and implementation of the algorithms and equations in a code. Approaches to verification include ensuring that code delivers intended functionality and quantifying numerical and discretization error by comparing to known solutions and fundamental physical laws. Both qualitative and quantitative verification methods are of interest.

Validation (V) is the assessment of the ability of a code or specific simulation to describe salient aspects of physical behavior under study. It primarily involves comparison between simulation results and experiments but may also involve comparison to accepted benchmark solutions and higher fidelity simulations.

Sensitivity analysis (SA) is the determination of the relative importance of different mechanisms and model parameters on the predictions of simulations. While methods for sensitivity on one parameter are well-established, there is significant interest in multivariate sensitivity analysis.

Uncertainty quantification (UQ) is the estimation of prediction uncertainty due to factors such as model-form error, information transfer between models and insufficient experimental data for both simulations at a single scale and especially challenges associated with the coupling of models at multiple scales. There is significant interest in both aleatoric and epistemic forms of uncertainty.

Contributions are solicited for V&V, SA and UQ within a single computational method, and for applications linking multiple methods between disparate length and time scales. Both advances in methodology and specific case studies focused on V&V, SA and UQ are of interest.

Topics will include:

  • Validation – methods for ensuring computational and numerical robustness
  • Verification – demonstrations of the degree of fidelity between model predictions and experimental observations
  • Sensitivity Analysis – methods for identifying key parameter combinations in multivariate materials models
  • Uncertainty Quantification – estimation of errors in simulation results arising from the approximations and simplifications in the models and/or input data.
  • Case studies demonstrating issues associated with Verification & Validation, Sensitivity Analysis and Uncertainty Quantification

Invited Speakers:

  • Chandler Becker (National Institute of Standards and Technology, USA)
  • Stefaan Cottenier (Ghent University, Belgium)
  • Jonathan Guyer (National Institute of Standards and Technology, USA)
  • Francois Gygi (University of California, Davis, USA)
  • Markos Katsoulakis (University of Massachusetts, USA)
  • Jie Lian (Rensselaer Polytechnic Institute, USA)
  • David McDowell (Georgia Institute of Technology, USA)
  • Simon Philpott (University of Florida, USA)
  • Christopher Race (University of Manchester, United Kingdom)
  • Matthias Scheffler (Fritz Haber Institute, Germany)
  • Carolyn Seepersaad (University of Texas, USA)
  • Alejandro Strachan (Purdue University, USA)
  • Laura Swiler (Sandia National Laboratories, USA)
  • Dallas Trinkle (University of Illinois at Urbana-Champaign, USA)
  • Mark Tschopp (U.S. Army Research Laboratory, USA)
  • Anton Van der Ven (University of California, Santa Barbara, USA)
  • Peter Vorhees (Northwestern University, USA)

Symposium Organizers

Stephen Foiles
Sandia National Laboratories

James Kermode
University of Warwick
School of Engineering
United Kingdom

Marisol Koslowski
Purdue University
Mechanical Engineering

Michael Tonks
University of Florida
Department of Materials Science and Engineering

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