Molecular Dynamics-Based Cohesive Law for Epoxy–Graphene Interfaces

Jiadi Fan; Alexandros Anastassiou; Chris Macosko; Ellad B. Tadmor

doi:10.1007/s11249-021-01422-0

Molecular Dynamics-Based Cohesive Law for Epoxy–Graphene Interfaces

Jiadi Fan, Alexandros Anastassiou, Chris Macosko, Ellad B. Tadmor

Aerospace Engineering and Mechanics

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Molecular dynamics simulations are used to obtain mode I and mode II fracture energies and cohesive laws for bulk epoxy and interfaces formed between epoxy and single-layer graphene (SLG), multilayer graphene (MLG), and multilayer graphene oxide (MLGO). The elastic moduli and ultimate tensile and shear strengths of epoxy–graphene interfaces are calculated from uniaxial tension and simple shear loadings. The results show that Young’s modulus and the ultimate tensile strength increase relative to bulk epoxy, whereas the shear modulus and ultimate shear strength are reduced. Failure of epoxy–graphene interfaces in tension occurs due to the formation of voids in the epoxy. Failure in shear is due to tangential slipping at the interface. Under mixed-mode conditions, the shear modulus and shear strength decrease with increasing tensile load. The critical energy release rate G_c for the studied epoxy–SLG/MLG/MLGO systems is obtained using a continuum fracture mechanics approach and is found to be significantly lower than for bulk epoxy. All of the results are combined to define mode I and II cohesive laws for bulk epoxy and epoxy–SLG/MLG/MLGO interfaces that can be used in theoretical models and numerical methods, such as finite elements, that employ cohesive zones.

Original language	English (US)
Article number	55
Journal	Tribology Letters
Volume	69
Issue number	2
DOIs	https://doi.org/10.1007/s11249-021-01422-0
State	Published - Apr 9 2021

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation (NSF) under Award DMR-1607670 and a University of Minnesota Grant-in-Aid. The authors wish to acknowledge the Department of Aerospace Engineering and Mechanics and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing resources that contributed to the results reported in this paper. The authors thank Mark Robbins, Siyao He, and Andreas Stein for helpful discussion.

Funding Information:
This work was supported in part by the National Science Foundation (NSF) under Award DMR-1607670 and a University of Minnesota Grant-in-Aid. The authors wish to acknowledge the Department of Aerospace Engineering and Mechanics and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing resources that contributed to the results reported in this paper. The authors thank Mark Robbins, Siyao He, and Andreas Stein for helpful discussion.

Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.

Keywords

Cohesive law
Graphene-based nanofillers
Molecular dynamics simulation
Polymer matrix composites

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10.1007/s11249-021-01422-0

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title = "Molecular Dynamics-Based Cohesive Law for Epoxy–Graphene Interfaces",

abstract = "Molecular dynamics simulations are used to obtain mode I and mode II fracture energies and cohesive laws for bulk epoxy and interfaces formed between epoxy and single-layer graphene (SLG), multilayer graphene (MLG), and multilayer graphene oxide (MLGO). The elastic moduli and ultimate tensile and shear strengths of epoxy–graphene interfaces are calculated from uniaxial tension and simple shear loadings. The results show that Young{\textquoteright}s modulus and the ultimate tensile strength increase relative to bulk epoxy, whereas the shear modulus and ultimate shear strength are reduced. Failure of epoxy–graphene interfaces in tension occurs due to the formation of voids in the epoxy. Failure in shear is due to tangential slipping at the interface. Under mixed-mode conditions, the shear modulus and shear strength decrease with increasing tensile load. The critical energy release rate Gc for the studied epoxy–SLG/MLG/MLGO systems is obtained using a continuum fracture mechanics approach and is found to be significantly lower than for bulk epoxy. All of the results are combined to define mode I and II cohesive laws for bulk epoxy and epoxy–SLG/MLG/MLGO interfaces that can be used in theoretical models and numerical methods, such as finite elements, that employ cohesive zones.",

keywords = "Cohesive law, Graphene-based nanofillers, Molecular dynamics simulation, Polymer matrix composites",

author = "Jiadi Fan and Alexandros Anastassiou and Chris Macosko and Tadmor, {Ellad B.}",

note = "Funding Information: This work was supported in part by the National Science Foundation (NSF) under Award DMR-1607670 and a University of Minnesota Grant-in-Aid. The authors wish to acknowledge the Department of Aerospace Engineering and Mechanics and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing resources that contributed to the results reported in this paper. The authors thank Mark Robbins, Siyao He, and Andreas Stein for helpful discussion. Funding Information: This work was supported in part by the National Science Foundation (NSF) under Award DMR-1607670 and a University of Minnesota Grant-in-Aid. The authors wish to acknowledge the Department of Aerospace Engineering and Mechanics and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing resources that contributed to the results reported in this paper. The authors thank Mark Robbins, Siyao He, and Andreas Stein for helpful discussion. Publisher Copyright: {\textcopyright} 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.",

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AU - Tadmor, Ellad B.

N1 - Funding Information: This work was supported in part by the National Science Foundation (NSF) under Award DMR-1607670 and a University of Minnesota Grant-in-Aid. The authors wish to acknowledge the Department of Aerospace Engineering and Mechanics and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing resources that contributed to the results reported in this paper. The authors thank Mark Robbins, Siyao He, and Andreas Stein for helpful discussion. Funding Information: This work was supported in part by the National Science Foundation (NSF) under Award DMR-1607670 and a University of Minnesota Grant-in-Aid. The authors wish to acknowledge the Department of Aerospace Engineering and Mechanics and the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing resources that contributed to the results reported in this paper. The authors thank Mark Robbins, Siyao He, and Andreas Stein for helpful discussion. Publisher Copyright: © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.

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N2 - Molecular dynamics simulations are used to obtain mode I and mode II fracture energies and cohesive laws for bulk epoxy and interfaces formed between epoxy and single-layer graphene (SLG), multilayer graphene (MLG), and multilayer graphene oxide (MLGO). The elastic moduli and ultimate tensile and shear strengths of epoxy–graphene interfaces are calculated from uniaxial tension and simple shear loadings. The results show that Young’s modulus and the ultimate tensile strength increase relative to bulk epoxy, whereas the shear modulus and ultimate shear strength are reduced. Failure of epoxy–graphene interfaces in tension occurs due to the formation of voids in the epoxy. Failure in shear is due to tangential slipping at the interface. Under mixed-mode conditions, the shear modulus and shear strength decrease with increasing tensile load. The critical energy release rate Gc for the studied epoxy–SLG/MLG/MLGO systems is obtained using a continuum fracture mechanics approach and is found to be significantly lower than for bulk epoxy. All of the results are combined to define mode I and II cohesive laws for bulk epoxy and epoxy–SLG/MLG/MLGO interfaces that can be used in theoretical models and numerical methods, such as finite elements, that employ cohesive zones.

AB - Molecular dynamics simulations are used to obtain mode I and mode II fracture energies and cohesive laws for bulk epoxy and interfaces formed between epoxy and single-layer graphene (SLG), multilayer graphene (MLG), and multilayer graphene oxide (MLGO). The elastic moduli and ultimate tensile and shear strengths of epoxy–graphene interfaces are calculated from uniaxial tension and simple shear loadings. The results show that Young’s modulus and the ultimate tensile strength increase relative to bulk epoxy, whereas the shear modulus and ultimate shear strength are reduced. Failure of epoxy–graphene interfaces in tension occurs due to the formation of voids in the epoxy. Failure in shear is due to tangential slipping at the interface. Under mixed-mode conditions, the shear modulus and shear strength decrease with increasing tensile load. The critical energy release rate Gc for the studied epoxy–SLG/MLG/MLGO systems is obtained using a continuum fracture mechanics approach and is found to be significantly lower than for bulk epoxy. All of the results are combined to define mode I and II cohesive laws for bulk epoxy and epoxy–SLG/MLG/MLGO interfaces that can be used in theoretical models and numerical methods, such as finite elements, that employ cohesive zones.

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Molecular Dynamics-Based Cohesive Law for Epoxy–Graphene Interfaces

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