most citedFundamental Microscopic Properties as Predictors of Large-Scale Quantities of Interest: Validation through Grain Boundary Energy Trends

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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)…