Machine Learning in Metallic Materials Processing and Optimizing

A special issue of Metals (ISSN 2075-4701).

Deadline for manuscript submissions: 10 September 2025 | Viewed by 104

Special Issue Editor


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Guest Editor
Collaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, China
Interests: machine learning; metallic materials; materials research

Special Issue Information

Dear Colleagues,

Machine learning has the potential to lead the way in advancing materials research frontiers and could even incubate new research areas and directions. To date, the traditional materials research and development paradigm remains heavily dependent on experiences and “trial and error”, while ML can uncover the intricate intrinsic relationships in materials’ composition-structure-process-properties-performance using AI, advancing the development and application of new materials by means of built digital twin models and “digital trial and error”.

To date, high-entropy alloys research has emphasized systems based on late transition metals. Usually, ML models comprise three essential elements, namely a dataset, feature engineering, and an ML algorithm. ML has emerged as a powerful tool in materials science and materials design, driven in part by the advent of large materials datasets. Various ML models are used to predict materials properties and to achieve targeted searches in latent areas using generative models and optimizers.

Prof. Dr. Jinwu Xu
Guest Editor

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Keywords

  • machine learning
  • metallic materials
  • generative models
  • multi-objective optimization

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Published Papers (1 paper)

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Research

15 pages, 3705 KiB  
Article
Prediction of Enthalpy of Mixing of Binary Alloys Based on Machine Learning and CALPHAD Assessments
by Shuangying Huang, Guangyu Wang and Zhanmin Cao
Metals 2025, 15(5), 480; https://doi.org/10.3390/met15050480 - 24 Apr 2025
Viewed by 141
Abstract
The enthalpy of mixing, a critical thermodynamic property in the liquid phase reflecting element interaction strength and pivotal for studying phase equilibria, can now be predicted efficiently using machine learning. This study proposes a model combining machine learning with the Calculation of Phase [...] Read more.
The enthalpy of mixing, a critical thermodynamic property in the liquid phase reflecting element interaction strength and pivotal for studying phase equilibria, can now be predicted efficiently using machine learning. This study proposes a model combining machine learning with the Calculation of Phase Diagram (CALPHAD) to predict the enthalpy of mixing. We obtained data for 583 binary alloy systems from the SGTE database, ensuring experimental constraints for accuracy. Using pure element properties and Miedema’s model parameters as descriptors, we trained and evaluated four machine learning algorithms, finding LightGBM to perform best (R2 = 92.2%, MAE = 3.5 kJ/mol). The model performance was further optimized through Recursive Feature Elimination (RFE) and Maximal Information Coefficient (MIC) feature selection methods. Shapley Additive Explanations reveals that the primary factors affecting the mixing enthalpy, such as atomic radius and electronegativity, align with the key parameters of the Miedema model, thereby confirming the physical interpretability of our data-driven approach. This work offers an accelerated method for predicting complex multi-component system thermodynamics. Future research will focus on collecting more high-quality data to enhance model accuracy and generalization. Full article
(This article belongs to the Special Issue Machine Learning in Metallic Materials Processing and Optimizing)
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