Atomistic-to-Macroscopic Mechanical Modeling of (HfNbTaZr)B

Yihan Wu, Yuan-Xin Dai, Xingjie Chen, Pengfei Yu

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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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5 · Who and what money

Authors and funding

4 authors.

Yihan WuSchool of Mechanical Engineering and Automation, Fuzhou University, Fuzhou 350108, China.ORCID 0009-0000-1610-139X

Yuan-Xin DaiKey Laboratory of High-Performance Polymer Materials and Technology of MOE, Department of Polymer Science and Engineering, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.

Xingjie ChenState Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace Engineering, Xi'an Jiaotong University, Xi'an 710049, China.

Pengfei YuSchool of Mechanical Engineering and Automation, Fuzhou University, Fuzhou 350108, China.ORCID 0000-0002-2785-9806

Funding

National Natural Science Foundation of China 12402212Qishan Scholar Project XRC-25092

6 · The paper itself

Abstract

Atomistic investigations of high-entropy diborides (HEBs) are currently hindered by the lack of reliable interatomic potentials. Here, we develop an analytical bond-order potential (ABOP) for the Hf/Nb/Zr/Ta/B system, parameterized via an intelligent global optimization algorithm and trained against extensive ab initio data. The developed potential accurately captures the structural, elastic, and mechanical properties of various materials, including metals, intermetallics, alloys and diborides. Additionally, the chemical short-range order (CSRO) in dynamic simulations under finite temperatures is correctly predicted. Molecular dynamics (MD) simulations reveal that HEB nanopillars exhibit brittle failure driven by shear banding, while CSRO shows limited influence on the mechanical response. Simulated nanoindentation gives modulus (435 GPa) and hardness (27.7 GPa) consistent with theoretical predictions and experiments. Furthermore, we establish a multiscale framework by extracting an atomic traction-separation law and rescaling it based on fracture energy conservation (

Indexed as

analytical bond-order potentialchemical short-range orderhigh-entropy diboridesmultiscale modelingnanoindentation

Identifiers

PMID42882708

DOI10.3390/ma19194209

PMCPMC13666073

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.