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      A self-driving laboratory advances the Pareto front for material properties

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          Abstract

          Useful materials must satisfy multiple objectives, where the optimization of one objective is often at the expense of another. The Pareto front reports the optimal trade-offs between these conflicting objectives. Here we use a self-driving laboratory, Ada, to define the Pareto front of conductivities and processing temperatures for palladium films formed by combustion synthesis. Ada discovers new synthesis conditions that yield metallic films at lower processing temperatures (below 200 °C) relative to the prior art for this technique (250 °C). This temperature difference makes possible the coating of different commodity plastic materials (e.g., Nafion, polyethersulfone). These combustion synthesis conditions enable us to to spray coat uniform palladium films with moderate conductivity (1.1 × 10 5 S m −1) at 191 °C. Spray coating at 226 °C yields films with conductivities (2.0 × 10 6 S m −1) comparable to those of sputtered films (2.0 to 5.8 × 10 6 S m −1). This work shows how a self-driving laboratoy can discover materials that provide optimal trade-offs between conflicting objectives.

          Abstract

          Useful materials must satisfy multiple objectives. The Pareto front expresses the trade-offs of competing objectives. This work uses a self-driving laboratory to map out the Pareto front for making highly conductive coatings at low temperatures.

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          Most cited references64

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          Maximizing the right stuff: The trade-off between membrane permeability and selectivity

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            Metastable high-entropy dual-phase alloys overcome the strength-ductility trade-off.

            Metals have been mankind's most essential materials for thousands of years; however, their use is affected by ecological and economical concerns. Alloys with higher strength and ductility could alleviate some of these concerns by reducing weight and improving energy efficiency. However, most metallurgical mechanisms for increasing strength lead to ductility loss, an effect referred to as the strength-ductility trade-off. Here we present a metastability-engineering strategy in which we design nanostructured, bulk high-entropy alloys with multiple compositionally equivalent high-entropy phases. High-entropy alloys were originally proposed to benefit from phase stabilization through entropy maximization. Yet here, motivated by recent work that relaxes the strict restrictions on high-entropy alloy compositions by demonstrating the weakness of this connection, the concept is overturned. We decrease phase stability to achieve two key benefits: interface hardening due to a dual-phase microstructure (resulting from reduced thermal stability of the high-temperature phase); and transformation-induced hardening (resulting from the reduced mechanical stability of the room-temperature phase). This combines the best of two worlds: extensive hardening due to the decreased phase stability known from advanced steels and massive solid-solution strengthening of high-entropy alloys. In our transformation-induced plasticity-assisted, dual-phase high-entropy alloy (TRIP-DP-HEA), these two contributions lead respectively to enhanced trans-grain and inter-grain slip resistance, and hence, increased strength. Moreover, the increased strain hardening capacity that is enabled by dislocation hardening of the stable phase and transformation-induced hardening of the metastable phase produces increased ductility. This combined increase in strength and ductility distinguishes the TRIP-DP-HEA alloy from other recently developed structural materials. This metastability-engineering strategy should thus usefully guide design in the near-infinite compositional space of high-entropy alloys.
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              A mobile robotic chemist

              Technologies such as batteries, biomaterials and heterogeneous catalysts have functions that are defined by mixtures of molecular and mesoscale components. As yet, this multi-length-scale complexity cannot be fully captured by atomistic simulations, and the design of such materials from first principles is still rare1-5. Likewise, experimental complexity scales exponentially with the number of variables, restricting most searches to narrow areas of materials space. Robots can assist in experimental searches6-14 but their widespread adoption in materials research is challenging because of the diversity of sample types, operations, instruments and measurements required. Here we use a mobile robot to search for improved photocatalysts for hydrogen production from water15. The robot operated autonomously over eight days, performing 688 experiments within a ten-variable experimental space, driven by a batched Bayesian search algorithm16-18. This autonomous search identified photocatalyst mixtures that were six times more active than the initial formulations, selecting beneficial components and deselecting negative ones. Our strategy uses a dexterous19,20 free-roaming robot21-24, automating the researcher rather than the instruments. This modular approach could be deployed in conventional laboratories for a range of research problems beyond photocatalysis.
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                Author and article information

                Contributors
                cberling@chem.ubc.ca
                Journal
                Nat Commun
                Nat Commun
                Nature Communications
                Nature Publishing Group UK (London )
                2041-1723
                22 February 2022
                22 February 2022
                2022
                : 13
                : 995
                Affiliations
                [1 ]GRID grid.17091.3e, ISNI 0000 0001 2288 9830, Department of Chemistry, , The University of British Columbia, ; 2036 Main Mall, Vancouver, BC V6T 1Z1 Canada
                [2 ]GRID grid.17091.3e, ISNI 0000 0001 2288 9830, Stewart Blusson Quantum Matter Institute, , The University of British Columbia, ; 2355 East Mall, Vancouver, BC V6T 1Z4 Canada
                [3 ]GRID grid.17091.3e, ISNI 0000 0001 2288 9830, Department of Chemical and Biological Engineering, , The University of British Columbia, ; 2360 East Mall, Vancouver, BC V6T 1Z3 Canada
                [4 ]GRID grid.440050.5, ISNI 0000 0004 0408 2525, Canadian Institute for Advanced Research (CIFAR), , MaRS Centre, ; 661 University Avenue Suite 505, Toronto, ON M5G 1M1 Canada
                Author information
                http://orcid.org/0000-0002-8547-9318
                http://orcid.org/0000-0002-3400-0848
                http://orcid.org/0000-0002-7789-2129
                http://orcid.org/0000-0002-2406-4522
                http://orcid.org/0000-0002-8627-5042
                http://orcid.org/0000-0003-0153-3143
                http://orcid.org/0000-0001-6875-849X
                Article
                28580
                10.1038/s41467-022-28580-6
                8863835
                35194074
                2129d08c-7d9f-495f-893c-615df7bfe175
                © The Author(s) 2022

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 1 June 2021
                : 26 January 2022
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                © The Author(s) 2022

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                electronic devices,characterization and analytical techniques,design, synthesis and processing

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