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- W3094751599 abstract "The design of next-generation alloys through the integrated computational materials engineering (ICME) approach relies on multiscale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. Atomistic methods such as density functional theory (DFT) and molecular dynamics (MD) have been successful in predicting properties of never before studied compounds or phases. However, uncertainty quantification (UQ) of DFT and MD results is rarely reported due to computational and UQ methodology challenges. Over the past decade, studies that mitigate this gap have emerged. These advances are reviewed in the context of thermodynamic modeling and information exchange with mesoscale methods such as the phase-field method (PFM) and calculation of phase diagrams (CALPHAD). The importance of UQ is illustrated using properties of metals, with aluminum as an example, and highlighting deterministic, frequentist, and Bayesian methodologies. Challenges facing routine uncertainty quantification and an outlook on addressing them are also presented." @default.
- W3094751599 created "2020-11-09" @default.
- W3094751599 creator A5037024512 @default.
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- W3094751599 creator A5081420702 @default.
- W3094751599 creator A5083207208 @default.
- W3094751599 creator A5088846466 @default.
- W3094751599 date "2020-10-26" @default.
- W3094751599 modified "2023-10-10" @default.
- W3094751599 title "Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review" @default.
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