Hierarchical multiscale fracture modeling of carbon-nitride nanosheet reinforced composites by combining cohesive phase-field and molecular dynamics

authored by: Qinghua Zhang, Navid Valizadeh, Mingpeng Liu, Xiaoying Zhuang, Bohayra Mortazavi
Abstract: Understanding the fracture mechanisms in composite materials across scales, from nano- to micro-scales, is essential for an indepth understanding of the reinforcement mechanisms and designing the next generation of lightweight, high-strength composites. However, conventional methods struggle to model the complex fracture behavior of nanocomposites, particularly at the fiber–matrix interface. The phase-field regularized cohesive fracture model has proven to be effective in simulating crack initiation, branching, and propagation; however, capturing the cohesive fracture strength at smaller scales remains a significant challenge. This study introduces a novel approach that combines an energy-based star-convex decomposition cohesive phase-field fracture model with molecular dynamic simulations to explore the thickness dependency of nanocomposite mechanical properties. The proposed framework enables hierarchical modeling of the mechanical and fracture behaviors of carbon-nitride nanosheet-reinforced composites. The developed model could reveal complex fracture processes across different scales and highlight critical scaling effects. This methodology provides an efficient solution for uncovering hierarchical fracture mechanisms in reinforced nanocomposites, offering valuable insights into their fracture behavior and strengthening mechanisms.
Organisation(s): Institute of Photonics
External Organisation(s): Shandong University
Type: Article
Journal: Composite Structures
Volume: 358
ISSN: 0263-8223
Publication date: 03.2025
Publication status: Published
Peer reviewed: Yes
ASJC Scopus subject areas: Ceramics and Composites, Civil and Structural Engineering
Electronic version(s): https://doi.org/10.1016/j.compstruct.2025.118942 (Access: Open)
https://doi.org/10.48550/arXiv.2411.14492 (Access: Open)
: Details in the research portal "Research@Leibniz University"

BibTeX

@article{3fc19c0d5b544188a2e844f36eb93d35,
title = "Hierarchical multiscale fracture modeling of carbon-nitride nanosheet reinforced composites by combining cohesive phase-field and molecular dynamics",
abstract = "Understanding the fracture mechanisms in composite materials across scales, from nano- to micro-scales, is essential for an indepth understanding of the reinforcement mechanisms and designing the next generation of lightweight, high-strength composites. However, conventional methods struggle to model the complex fracture behavior of nanocomposites, particularly at the fiber–matrix interface. The phase-field regularized cohesive fracture model has proven to be effective in simulating crack initiation, branching, and propagation; however, capturing the cohesive fracture strength at smaller scales remains a significant challenge. This study introduces a novel approach that combines an energy-based star-convex decomposition cohesive phase-field fracture model with molecular dynamic simulations to explore the thickness dependency of nanocomposite mechanical properties. The proposed framework enables hierarchical modeling of the mechanical and fracture behaviors of carbon-nitride nanosheet-reinforced composites. The developed model could reveal complex fracture processes across different scales and highlight critical scaling effects. This methodology provides an efficient solution for uncovering hierarchical fracture mechanisms in reinforced nanocomposites, offering valuable insights into their fracture behavior and strengthening mechanisms.",
keywords = "Atomistic-continuum modeling, Carbon-nitride nanosheet, Cohesive phase-field fracture, Hierarchical multiscale modeling, Molecular dynamics, Scaling effects",
author = "Qinghua Zhang and Navid Valizadeh and Mingpeng Liu and Xiaoying Zhuang and Bohayra Mortazavi",
note = "Publisher Copyright: {\textcopyright} 2025 The Authors",
year = "2025",
month = mar,
doi = "10.1016/j.compstruct.2025.118942",
language = "English",
volume = "358",
journal = "Composite Structures",
issn = "0263-8223",
publisher = "Elsevier BV",
}

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