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AI−powered smart design of ultra−high temperature high−entropy ceramics
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Dexiang TIAN1, 2, Jiaqi LU1, 2, Peixuan LI1, 2, Xingyu GAO3, William Yi WANG1, 2, Haifeng SONG3, *, Jinshan LI1, 2, *
Science & Technology Review | 2026, 44(13) : 79 - 97
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Science & Technology Review | 2026, 44(13): 79-97
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AI−powered smart design of ultra−high temperature high−entropy ceramics
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Dexiang TIAN1, 2, Jiaqi LU1, 2, Peixuan LI1, 2, Xingyu GAO3, William Yi WANG1, 2, Haifeng SONG3, *, Jinshan LI1, 2, *
Affiliations
  • 1China−Kazakhstan Belt and Road Joint Laboratory on Materials Genome Engineering and Intelligent Science, Northwestern Polytechnical University, Xi'an 710072, China
  • 2State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China
  • 3Institute of Applied Physics and Computational Mathematics, Beijing 100094, China
Published: 2026-07-13 doi: 10.3981/j.issn.1000-7857.2025.12.00051
Outline
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Driven by the imperative demand for extreme−environment materials in strategic sectors—including aerospace, deep−sea exploration, and advanced nuclear energy—traditional material systems are approaching their physical limits under synergistic conditions of ultra−high temperatures, severe corrosion, and high stress. High−entropy ceramics (HECs), characterized by a extremely vast compositional space and exceptional stability in extreme environments, are regarded as a pivotal class of next−generation strategic materials. However, the traditional "trial−and−error" R&D paradigm is trapped by the vast compositional landscape in a "combinatorial explosion", rendering development cycles prolonged and inefficient. Consequently, the targeted and efficient design of HECs remains a critical bottleneck hindering engineering application. A novel paradigm is systematically analyzed for the intelligent design of ultra−high temperature ceramics (AI4UHTC). With ultra−high temperature HECs selected as representative materials, the deep integration of high−throughput computation and machine learning (ML) within this paradigm is examined. A fundamental shift in the R&D workflow—from "empirical trial−and−error" to a "knowledge−assisted, data−driven" framework—is thereby driven. The evolutionary logic of HEC design paradigms—progressing from empirical and knowledge−based approaches to data−driven and intelligent strategies—is systematically elucidated. Specifically, the robust capabilities of ML are highlighted regarding accurate synthesizability prediction, the design and optimization of critical properties (mechanical, thermal, and chemical), and multi−objective synergy, supported by concrete application cases. Concurrently, challenges currently confronting intelligent design are critically analyzed regarding data ecosystems, model interpretability, process integration, and the closure of the computation−experiment loop. Ultimately, the establishment of the "Data−Model−Knowledge−Wisdom" autonomous evolutionary pathway and the "AI Multi−Agent" system will efficiently advance software autonomy for the intelligent design of ultra−high−temperature high−entropy ceramics and realize typical application demonstrations of AI4UHTC.

high−entropy ceramics  /  intelligent design  /  machine learning  /  AI4UHTC
Dexiang TIAN, Jiaqi LU, Peixuan LI, Xingyu GAO, William Yi WANG, Haifeng SONG, Jinshan LI. AI−powered smart design of ultra−high temperature high−entropy ceramics[J]. Science & Technology Review, 2026 , 44 (13) : 79 -97 . DOI: 10.3981/j.issn.1000-7857.2025.12.00051
Year 2026 volume 44 Issue 13
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doi: 10.3981/j.issn.1000-7857.2025.12.00051
  • Receive Date:2025-12-10
  • Online Date:2026-07-27
  • Published:2026-07-13
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  • Received:2025-12-10
  • Revised:2026-01-28
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Affiliations
    1China−Kazakhstan Belt and Road Joint Laboratory on Materials Genome Engineering and Intelligent Science, Northwestern Polytechnical University, Xi'an 710072, China
    2State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China
    3Institute of Applied Physics and Computational Mathematics, Beijing 100094, China
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表12种不同金属材料的力学参数

Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)

Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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