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02284nam a2200397Ia 4500 |
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10.1038-s41524-022-00755-1 |
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|a 20573960 (ISSN)
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|a Modeling antiphase boundary energies of Ni3Al-based alloys using automated density functional theory and machine learning
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|b Nature Research
|c 2022
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|z View Fulltext in Publisher
|u https://doi.org/10.1038/s41524-022-00755-1
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|a Antiphase boundaries (APBs) are planar defects that play a critical role in strengthening Ni-based superalloys, and their sensitivity to alloy composition offers a flexible tuning parameter for alloy design. Here, we report a computational workflow to enable the development of sufficient data to train machine-learning (ML) models to automate the study of the effect of composition on the (111) APB energy in Ni3Al-based alloys. We employ ML to leverage this wealth of data and identify several physical properties that are used to build predictive models for the APB energy that achieve a cross-validation error of 0.033 J m−2. We demonstrate the transferability of these models by predicting APB energies in commercial superalloys. Moreover, our use of physically motivated features such as the ordering energy and stoichiometry-based features opens the way to using existing materials properties databases to guide superalloy design strategies to maximize the APB energy. © 2022, The Author(s).
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|a Alloy compositions
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|a Alloy designs
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|a Antiphase boundaries
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|a Antiphase boundary energies
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|a Computation theory
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|a Computational workflows
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|a Density functional theory
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|a Density-functional-theory
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|a Machine learning
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|a Machine learning models
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|a Materials properties
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|a Ni-based superalloys
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|a Nickel alloys
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|a Nickel compounds
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|a Planar defect
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|a Superalloys
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|a Tuning parameter
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|a Asta, M.
|e author
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|a Chen, E.
|e author
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|a Epler, M.E.
|e author
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|a Frolov, T.
|e author
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|a Tamm, A.
|e author
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|a Wang, T.
|e author
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|t npj Computational Materials
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