Accelerated search for materials with targeted properties by adaptive design
10.1038/ncomms11241
Crossref journal-article
Springer Science and Business Media LLC
Nature Communications (297)
Abstract

AbstractFinding new materials with targeted properties has traditionally been guided by intuition, and trial and error. With increasing chemical complexity, the combinatorial possibilities are too large for an Edisonian approach to be practical. Here we show how an adaptive design strategy, tightly coupled with experiments, can accelerate the discovery process by sequentially identifying the next experiments or calculations, to effectively navigate the complex search space. Our strategy uses inference and global optimization to balance the trade-off between exploitation and exploration of the search space. We demonstrate this by finding very low thermal hysteresis (ΔT) NiTi-based shape memory alloys, with Ti50.0Ni46.7Cu0.8Fe2.3Pd0.2possessing the smallest ΔT(1.84 K). We synthesize and characterize 36 predicted compositions (9 feedback loops) from a potential space of ∼800,000 compositions. Of these, 14 had smaller ΔTthan any of the 22 in the original data set.

Bibliography

Xue, D., Balachandran, P. V., Hogden, J., Theiler, J., Xue, D., & Lookman, T. (2016). Accelerated search for materials with targeted properties by adaptive design. Nature Communications, 7(1).

Authors 6
  1. Dezhen Xue (first)
  2. Prasanna V. Balachandran (additional)
  3. John Hogden (additional)
  4. James Theiler (additional)
  5. Deqing Xue (additional)
  6. Turab Lookman (additional)
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Dates
Type When
Created 9 years, 4 months ago (April 15, 2016, 7:12 a.m.)
Deposited 1 year, 2 months ago (June 15, 2024, 3:56 p.m.)
Indexed 2 days, 2 hours ago (Aug. 31, 2025, 6:31 a.m.)
Issued 9 years, 4 months ago (April 15, 2016)
Published 9 years, 4 months ago (April 15, 2016)
Published Online 9 years, 4 months ago (April 15, 2016)
Funders 0

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@article{Xue_2016, title={Accelerated search for materials with targeted properties by adaptive design}, volume={7}, ISSN={2041-1723}, url={http://dx.doi.org/10.1038/ncomms11241}, DOI={10.1038/ncomms11241}, number={1}, journal={Nature Communications}, publisher={Springer Science and Business Media LLC}, author={Xue, Dezhen and Balachandran, Prasanna V. and Hogden, John and Theiler, James and Xue, Deqing and Lookman, Turab}, year={2016}, month=apr }