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Article

Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning

1
International Joint Laboratory for Light Alloys (MOE), College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
2
Shenyang National Laboratory for Materials Science, Chongqing University, Chongqing 400044, China
3
Educational Physiology Laboratory, The University of Tokyo, Tokyo 113-0033, Japan
4
Department of Computing, Imperial College London, London SW72AZ, UK
5
Department of Materials Engineering, The University of Tokyo, Tokyo 113-8656, Japan
*
Author to whom correspondence should be addressed.
These authors contributed equally.
Academic Editor: Martin Heilmaier
Metals 2021, 11(6), 922; https://doi.org/10.3390/met11060922
Received: 13 May 2021 / Revised: 1 June 2021 / Accepted: 3 June 2021 / Published: 6 June 2021
High-entropy alloys (HEAs) with multiple constituent elements have been extensively studied in the past 20 years, due to their promising engineering application. Previous experimental and computational studies of HEAs focused mainly on equiatomic or near equiatomic HEAs. However, there is probably far more treasure in those non-equiatomic HEAs with carefully designed composition. In this study, the molecular dynamics (MD) simulation combined with machine learning (ML) methods was used to predict the mechanical properties of non-equiatomic CuFeNiCrCo HEAs. A database was established based on a tensile test of 900 HEA single-crystal samples by MD simulation. Eight ML models were investigated and compared for the binary classification learning tasks, ranging from shallow models to deep models. It was found that the kernel-based extreme learning machine (KELM) model outperformed others for the prediction of yield stress and Young’s modulus. The accuracy of the KELM model was further verified by the large-sized polycrystal HEA samples. The results show that computational simulation combined with ML methods is an efficient way to predict the mechanical performance of HEAs, which provides new ideas for accelerating the development of novel alloy materials for engineering applications.
Keywords: molecular dynamics; high-entropy alloy; machine learning; mechanical property molecular dynamics; high-entropy alloy; machine learning; mechanical property
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MDPI and ACS Style

Zhang, L.; Qian, K.; Schuller, B.W.; Shibuta, Y. Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning. Metals 2021, 11, 922. https://doi.org/10.3390/met11060922

AMA Style

Zhang L, Qian K, Schuller BW, Shibuta Y. Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning. Metals. 2021; 11(6):922. https://doi.org/10.3390/met11060922

Chicago/Turabian Style

Zhang, Liang; Qian, Kun; Schuller, Björn W.; Shibuta, Yasushi. 2021. "Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning" Metals 11, no. 6: 922. https://doi.org/10.3390/met11060922

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