Deep-Learning Enabled Atomistic Understanding of Thermomechanical Behaviors and Fracture Mechanisms of High-Entropy Diboride (Hf

Xu Zhang, Bei Li, Meng Wang, Bo Liu, Ji Zou, Jianjun Li

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Article in Materials (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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6 authors.

Xu ZhangSchool of Materials Science and Engineering, Research Center for Materials Genome Engineering, Wuhan University of Technology, Wuhan 430070, China.

Bei LiSchool of Materials Science and Engineering, Research Center for Materials Genome Engineering, Wuhan University of Technology, Wuhan 430070, China.

Meng WangSchool of Materials Science and Engineering, Research Center for Materials Genome Engineering, Wuhan University of Technology, Wuhan 430070, China.

Bo LiuState Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China.

Ji ZouState Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China.

Jianjun LiState Key Laboratory of Materials Processing and Die & Mould Technology, Huazhong University of Science and Technology, Wuhan 430074, China.

Funding

National Natural Science Foundation of China 52293373National Natural Science Foundation of China 52332003Open Fund Project of State Key Laboratory of Materials Processing and Die & Mould Technology, Huazhong University of Science and Technology P2025-026Open Research Fund of Suzhou Laboratory SZLAB-1108-2025-TS004

6 · The paper itself

Abstract

High-entropy transition-metal diborides represent a promising class of ultra-high temperature ceramics. However, atomic insights into their high-temperature elastic response, anisotropic deformation, and fracture mechanisms remain elusive. Herein, we perform molecular dynamic simulations to study the thermomechanical behaviors of (Hf

Indexed as

deep-learning potentialfracture mechanismshigh-entropy diboridemolecular dynamics

Identifiers

PMID42451867

DOI10.3390/ma19132785

PMCPMC13362562

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