Accelerated search for materials with targeted properties by adaptive design

Finding 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…

• NN
  National Natural Science Foundation of China

  Awards: 2012CB619401, 51320105014, 51571156, 51431007, 51321003, 51302209
• NK
  National Key Research and Development Program of China

  Awards: 51321003, 2012CB619401, 51320105014, 51431007
• LD
  Laboratory Directed Research and Development

  Award: 20140013DR
• LA
  Los Alamos National Laboratory

  Awards: 51320105014, 20140013DR