Local-distortion-informed exceptional multicomponent transition-metal carbides uncovered by machine learning

Developing high-performance multicomponent ceramics, which are promising in solving challenges posed by emerging technologies, shows grand difficulties because of the immense compositional space and complex local distortions. In this work, an accurate machine learning (ML) model built upon an ab ini...

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Published innpj computational materials Vol. 10; no. 1; pp. 162 - 10
Main Authors Zhang, Jun, He, Liu, Xiong, Yaoxu, Huang, Shasha, Xu, Biao, Ma, Shihua, Xiang, Xuepeng, Fu, Haijun, Kai, Jijung, Wu, Zhenggang, Zhao, Shijun
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 26.07.2024
Nature Publishing Group
Nature Portfolio
Subjects
639/301/1023/1024
639/301/1023/303
639/301/1034/1038
Adaptability
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Engineering
Entropy
Experiments
Lattice design
Learning algorithms
Machine learning
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Mechanical properties
Metal carbides
Theoretical
Transition metals
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Summary:Developing high-performance multicomponent ceramics, which are promising in solving challenges posed by emerging technologies, shows grand difficulties because of the immense compositional space and complex local distortions. In this work, an accurate machine learning (ML) model built upon an ab initio database is developed to predict the mechanical properties and structural distortions of multicomponent transition metal carbides (MTMCs). The compositional space of MTMCs is thoroughly explored by the well-trained model. Combined with electronic and geometrical analysis, we show that the elemental adaptability to the rock-salt structure elegantly elucidates the mechanical characteristics of MTMCs, and such adaptability can be quantified by local lattice distortions. We further establish new design principles for high-strength MTMCs, and V–Nb–Ta-based MTMCs are recommended, which are validated by the present experiments. The proposed model and design philosophy pave a broad avenue for the rational design of MTMCs with exceptional properties.
ISSN:2057-3960
2057-3960
DOI:10.1038/s41524-024-01351-1