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Towards Pareto opti...
Towards Pareto optimal high entropy hydrides via data-driven materials discovery
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- Witman, Matthew D. (författare)
- Sandia Natl Labs, Livermore, CA 94551 USA.
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- Ling, Sanliang (författare)
- Univ Nottingham, Fac Engn, Adv Mat Res Grp, Univ Pk, Nottingham NG7 2RD, England.
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- Wadge, Matthew (författare)
- Univ Nottingham, Fac Engn, Adv Mat Res Grp, Univ Pk, Nottingham NG7 2RD, England.
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- Bouzidi, Anis (författare)
- Univ Paris Est Creteil, CNRS, ICMPE, UMR 7182, 2 rue Henri Dunant, F-94320 Thiais, France.
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- Pineda-Romero, Nayely (författare)
- Univ Paris Est Creteil, CNRS, ICMPE, UMR 7182, 2 rue Henri Dunant, F-94320 Thiais, France.
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- Clulow, Rebecca (författare)
- Uppsala universitet,Oorganisk kemi
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- Ek, Gustav (författare)
- Uppsala universitet,Strukturkemi
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- Chames, Jeffery M. (författare)
- Sandia Natl Labs, Livermore, CA 94551 USA.
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- Allendorf, Emily J. (författare)
- Sandia Natl Labs, Livermore, CA 94551 USA.
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- Agarwal, Sapan (författare)
- Sandia Natl Labs, Livermore, CA 94551 USA.
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- Allendorf, Mark D. (författare)
- Sandia Natl Labs, Livermore, CA 94551 USA.
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- Walker, Gavin S. (författare)
- Univ Nottingham, Fac Engn, Adv Mat Res Grp, Univ Pk, Nottingham NG7 2RD, England.
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- Grant, David M. (författare)
- Univ Nottingham, Fac Engn, Adv Mat Res Grp, Univ Pk, Nottingham NG7 2RD, England.
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- Sahlberg, Martin, 1981- (författare)
- Uppsala universitet,Oorganisk kemi
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- Zlotea, Claudia (författare)
- Univ Paris Est Creteil, CNRS, ICMPE, UMR 7182, 2 rue Henri Dunant, F-94320 Thiais, France.
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- Stavila, Vitalie (författare)
- Sandia Natl Labs, Livermore, CA 94551 USA.
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Sandia Natl Labs, Livermore, CA 94551 USA Univ Nottingham, Fac Engn, Adv Mat Res Grp, Univ Pk, Nottingham NG7 2RD, England. (creator_code:org_t)
- Royal Society of Chemistry, 2023
- 2023
- Engelska.
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Ingår i: Journal of Materials Chemistry A. - : Royal Society of Chemistry. - 2050-7488 .- 2050-7496. ; 11:29, s. 15878-15888
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The ability to rapidly screen material performance in the vast space of high entropy alloys is of critical importance to efficiently identify optimal hydride candidates for various use cases. Given the prohibitive complexity of first principles simulations and large-scale sampling required to rigorously predict hydrogen equilibrium in these systems, we turn to compositional machine learning models as the most feasible approach to screen on the order of tens of thousands of candidate equimolar high entropy alloys (HEAs). Critically, we show that machine learning models can predict hydride thermodynamics and capacities with reasonable accuracy (e.g. a mean absolute error in desorption enthalpy prediction of ∼5 kJ molH2−1) and that explainability analyses capture the competing trade-offs that arise from feature interdependence. We can therefore elucidate the multi-dimensional Pareto optimal set of materials, i.e., where two or more competing objective properties can't be simultaneously improved by another material. This provides rapid and efficient down-selection of the highest priority candidates for more time-consuming density functional theory investigations and experimental validation. Various targets were selected from the predicted Pareto front (with saturation capacities approaching two hydrogen per metal and desorption enthalpy less than 60 kJ molH2−1) and were experimentally synthesized, characterized, and tested amongst an international collaboration group to validate the proposed novel hydrides. Additional top-predicted candidates are suggested to the community for future synthesis efforts, and we conclude with an outlook on improving the current approach for the next generation of computational HEA hydride discovery efforts.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
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Witman, Matthew ...
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Ling, Sanliang
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Wadge, Matthew
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Bouzidi, Anis
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Pineda-Romero, N ...
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Clulow, Rebecca
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visa fler...
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Ek, Gustav
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Chames, Jeffery ...
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Allendorf, Emily ...
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Agarwal, Sapan
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Allendorf, Mark ...
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Walker, Gavin S.
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Grant, David M.
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Sahlberg, Martin ...
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Zlotea, Claudia
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Stavila, Vitalie
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visa färre...
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- NATURVETENSKAP
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NATURVETENSKAP
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Uppsala universitet