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Materials Behavior as Mechanism Ensembles: A Probabilistic Framework for Emergent Behaviors
Brad L. Boyce, Mitchell A. Wood, Krishna Garikipati +16
The paper proposes a probabilistic framework that treats material behavior as an ensemble of competing mechanisms, using fatigue crack propagation as an example to show how mechani…
Fundamental Microscopic Properties as Predictors of Large-Scale Quantities of Interest: Validation through Grain Boundary Energy Trends
Benjamin A. Jasperson, Ilia Nikiforov, Amit Samanta +3
Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs)…
Cross-scale covariance for material property prediction
Benjamin A. Jasperson, Ilia Nikiforov, Amit Samanta +4
A simulation can stand its ground against experiment only if its prediction uncertainty is known. The unknown accuracy of interatomic potentials (IPs) is a major source of predicti…