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Efficient Sampling of Genetically Encoded Biosensor Design Space Enabled with a Design of Experiments and Automation Workflow
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Accelerated search for materials with targeted properties by adaptive design.

Dezhen Xue1,2, Prasanna V Balachandran1, John Hogden3

  • 1Theoretical Division, Los Alamos National Laboratory, MS-B262, Los Alamos, New Mexico 87545, USA.

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Summary

This study introduces an adaptive materials design strategy to accelerate discovery. It successfully identified novel Nickel-Titanium (NiTi) shape memory alloys with significantly reduced thermal hysteresis (ΔT).

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Area of Science:

  • Materials Science
  • Computational Materials Design
  • Alloy Development

Background:

  • Traditional materials discovery relies on intuition and trial-and-error, which is impractical for complex chemical spaces.
  • The vast combinatorial possibilities in materials science necessitate more efficient discovery approaches.

Purpose of the Study:

  • To develop and demonstrate an adaptive design strategy for accelerating the discovery of materials with targeted properties.
  • To identify Nickel-Titanium (NiTi)-based shape memory alloys with ultra-low thermal hysteresis (ΔT).

Main Methods:

  • Implemented an adaptive strategy coupling inference and global optimization for sequential experiment/calculation selection.
  • Navigated a large compositional search space by balancing exploration and exploitation.
  • Synthesized and characterized 36 predicted NiTi alloy compositions across 9 feedback loops.

Main Results:

  • Discovered NiTi-based shape memory alloys with significantly reduced thermal hysteresis.
  • Identified a specific composition (Ti50.0Ni46.7Cu0.8Fe2.3Pd0.2) exhibiting the smallest recorded ΔT of 1.84 K.
  • 14 of the 36 synthesized compositions showed lower ΔT than the initial dataset.

Conclusions:

  • The adaptive design strategy effectively accelerates materials discovery in complex search spaces.
  • This approach successfully identified novel NiTi shape memory alloys with superior thermal hysteresis properties.
  • The findings demonstrate a powerful new paradigm for targeted materials development.