Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning
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 f...
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MDPI AG
2021-06-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/11/6/922 |
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| author | Liang Zhang Kun Qian Björn W. Schuller Yasushi Shibuta |
| author_facet | Liang Zhang Kun Qian Björn W. Schuller Yasushi Shibuta |
| author_sort | Liang Zhang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T10:40:30Z |
| format | Article |
| id | doaj.art-e93b267dc6754ed0a4bd4fc4eb16f42d |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-10T10:40:30Z |
| publishDate | 2021-06-01 |
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| series | Metals |
| spelling | doaj.art-e93b267dc6754ed0a4bd4fc4eb16f42d2023-11-21T23:00:30ZengMDPI AGMetals2075-47012021-06-0111692210.3390/met11060922Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine LearningLiang Zhang0Kun Qian1Björn W. Schuller2Yasushi Shibuta3International Joint Laboratory for Light Alloys (MOE), College of Materials Science and Engineering, Chongqing University, Chongqing 400044, ChinaEducational Physiology Laboratory, The University of Tokyo, Tokyo 113-0033, JapanDepartment of Computing, Imperial College London, London SW72AZ, UKDepartment of Materials Engineering, The University of Tokyo, Tokyo 113-8656, JapanHigh-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.https://www.mdpi.com/2075-4701/11/6/922molecular dynamicshigh-entropy alloymachine learningmechanical property |
| spellingShingle | Liang Zhang Kun Qian Björn W. Schuller Yasushi Shibuta Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning Metals molecular dynamics high-entropy alloy machine learning mechanical property |
| title | Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning |
| title_full | Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning |
| title_fullStr | Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning |
| title_full_unstemmed | Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning |
| title_short | Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning |
| title_sort | prediction on mechanical properties of non equiatomic high entropy alloy by atomistic simulation and machine learning |
| topic | molecular dynamics high-entropy alloy machine learning mechanical property |
| url | https://www.mdpi.com/2075-4701/11/6/922 |
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