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Design of high bulk moduli high entropy alloys using machine learning.

ABSTRACT: In this work, the authors have demonstrated the use of machine learning (ML) models in the prediction of bulk modulus for High Entropy Alloys (HEA). For the first time, ML has been used for optimizing the composition of HEA to achieve enhanced bulk modulus values. A total of 12 ML algorithms were trained to classify the elemental composition as HEA or non-HEA. Among these models, Gradient Boosting Classifier (GBC) was found to be the most accurate, with a test accuracy of 78%. Further, six regression models were trained to predict the bulk modulus of HEAs, and the best results were obtained by LASSO Regression model with an R-square value of 0.98 and an adjusted R-Square value of 0.97 for the test data set. This work effectively bridges the gap in the discovery and property analysis of HEAs. By accelerating material discovery via providing alternate means for designing virtual alloy compositions having favourable bulk modulus for respective applications, this work opens new avenues of applications of HEAs.

SUBMITTER: Kandavalli M

PROVIDER: S-EPMC10665368 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature

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Design of high bulk moduli high entropy alloys using machine learning.

Kandavalli Manjunadh M Agarwal Abhishek A Poonia Ansh A Kishor Modalavalasa M Ayyagari Kameswari Prasada Rao KPR

Scientific reports 20231122 1

In this work, the authors have demonstrated the use of machine learning (ML) models in the prediction of bulk modulus for High Entropy Alloys (HEA). For the first time, ML has been used for optimizing the composition of HEA to achieve enhanced bulk modulus values. A total of 12 ML algorithms were trained to classify the elemental composition as HEA or non-HEA. Among these models, Gradient Boosting Classifier (GBC) was found to be the most accurate, with a test accuracy of 78%. Further, six regre ...[more]

PMID: 37993607

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Project description:High entropy alloys and amorphous metallic alloys represent two distinct classes of advanced alloy materials, each with unique structural characteristics. Their emergence has garnered considerable interest across the materials science and engineering communities, driven by their promising properties, including exceptional strength. However, their extensive compositional diversity poses substantial challenges for systematic exploration, as traditional experimental approaches and high-throughput calculations struggle to efficiently navigate this vast space. While the recent development in data-driven materials discovery could potentially help, such efforts are hindered by the scarcity of comprehensive data and the lack of robust predictive tools that can effectively link alloy composition with specific properties. To address these challenges, we have deployed a machine-learning-based workflow for feature selection and statistical analysis to afford predictive models that accelerate the data-driven discovery and optimization of these advanced materials. Our methodology is validated through two case studies: (i) a regression analysis of the bulk modulus, and (ii) a classification analysis based on glass-forming ability. The Bayesian-optimized regression model trained for the prediction of bulk modulus achieved an R2 of 0.969, an mean absolute error (MAE) of 3.958 GPa, and an root mean square error (RMSE) of 5.411 GPa, while our classification model for predicting glass-forming ability achieved an F1-score of 0.91, an area-under-the-curve of the receiver-operating-characteristic curve of 0.98, and an accuracy of 0.91. Furthermore, by leveraging a wide array of chemical data from diverse literature sources, we have successfully predicted a broad range of properties. This success underscores the efficacy of our modeling approach and emphasizes the importance of a comprehensive feature analysis and judicious feature selection strategy over a mere reliance on complex modeling techniques.

Dataset Information

Design of high bulk moduli high entropy alloys using machine learning.

Publications

Design of high bulk moduli high entropy alloys using machine learning.

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