Noise-Aware Active Learning to Develop High-Temperature Shape Memory Alloys with Large Latent Heat.

Abstract

Shape memory alloys (SMAs) with large latent heat absorbed/released during phase transformation at elevated temperatures benefit their potential application on thermal energy storage (TES) in high temperature environment like power plants, etc. The desired alloys can be designed quickly by searching the vast component space of doped NiTi-based SMAs via data-driven method, while be challenging with the noisy experimental data. A noise-aware active learning strategy is proposed to accelerate the design of SMAs with large latent heat at elevated phase transformation temperatures based on noisy data. The optimal noise level is estimated by minimizing the model error with incorporation of a range of noise levels as noise hyper-parameters into the noise-aware Kriging model. The employment of this strategy leads to the discovery of the alloy with latent heat of -36.08 J g^-1, 9.2% larger than the best value (-33.04 J g^-1) in the original training dataset within another four experiments. Additionally, the alloy represents high austenite finish temperature (481.71°C) and relatively small hysteresis. This promotes the latent heat TES application of SMAs in high temperature circumstance. It is expected that the noise-aware approach can be convenient for the accelerated materials design via the data-driven method with noisy data.