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High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

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Abstract

One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.

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Acknowledgements

This work was supported by a NASA Space Technology Research Fellowship under Grant NNX14AL43H.

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Author notes

  1. Richard A. Otis

    Present address: Engineering and Science Directorate, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA, 91109, USA

Authors and Affiliations

  1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, USA

    Richard A. Otis & Zi-Kui Liu

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  1. Richard A. Otis
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  2. Zi-Kui Liu
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Correspondence to Zi-Kui Liu.

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Otis, R.A., Liu, ZK. High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME. JOM 69, 886–892 (2017). https://doi.org/10.1007/s11837-017-2318-6

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  • DOI: https://doi.org/10.1007/s11837-017-2318-6

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