Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene

Hansen-Dörr, Arne Claus; Wilkens, Lennart; Dianat, Arezoo; Cuniberti, Gianaurelio; Kästner, Markus

doi:10.1016/j.commatsci.2019.03.028

Cited by 18 publications

(10 citation statements)

References 52 publications

(74 reference statements)

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“…In the proposed model, the interface formally has the same number of material parameters as the surrounding bulk material. In earlier investigations with the model [17,36], only elastically homogeneous cases were investigated. The elastic constants of the two bulk materials were also applied within the interface even if it was in principle possible to consider completely different elastic constants, in a similar fashion as in Equation ( 24).…”

Section: Incorporation Of Elastic Heterogeneities Near the Interfacementioning

confidence: 99%

“…In other words, assuming an interface crack, the actual interface fracture toughness G i,act c for the one-dimensional example is not equal to the specified interface fracture toughness G i c in Figure 4a. After some straightforward manipulation of Equation (35), which describes the total crack energy, and making use the analytical solution (36), one obtains…”

Section: One-dimensional Phase-field Profiles At Interfacesmentioning

confidence: 99%

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Phase-field modeling of crack branching and deflection in heterogeneous media

Hansen-Dörr

Dammaß

Borst

et al. 2020

Engineering Fracture Mechanics

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This contribution presents a diffuse framework for modeling cracks in heterogeneous media. Interfaces are depicted by static phase-fields. This concept allows the use of non-conforming meshes. Another phase-field is used to describe the crack evolution in a regularized manner.The interface modeling implements two combined approaches. Firstly, a method from the literature is extended where the interface is incorporated by a local reduction of the fracture toughness. Secondly, variations of the elastic properties across the interface are enabled by approximating the abrupt change between two adjacent subdomains using a hyperbolic tangent function, which alters the elastic material parameters accordingly.The approach is validated qualitatively by means of crack patterns and quantitatively with respect to critical energy release rates with fundamental analytical results from Linear Elastic Fracture Mechanics, where a crack impinges an arbitrarily oriented interface and either branches, gets deflected or experiences no interfacial influence. The model is particularly relevant for phase-field analyses in heterogeneous, possibly complex-shaped solids, where cohesive failure in the constituent materials as well as adhesive failure at interfaces and its quantification play a role.

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Section: Incorporation Of Elastic Heterogeneities Near the Interfacementioning

confidence: 99%

Section: One-dimensional Phase-field Profiles At Interfacesmentioning

confidence: 99%

Phase-field modeling of crack branching and deflection in heterogeneous media

Hansen-Dörr

Dammaß

Borst

et al. 2020

Engineering Fracture Mechanics

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“…In these nano-composite studies, graphene has proven to be an extraordinary reinforcing candidate for the matrices, wherein fracture of graphene is investigated in detailed. Moreover, Hansen-Dörr et al [127] reported the effect of point defects in graphene on the critical stress intensity factor and elastic properties using MD simulations.…”

Section: Brittle Materials—advances In Fracture Study At Nanoscalementioning

confidence: 99%

A Review on Brittle Fracture Nanomechanics by All-Atom Simulations

Patil

Heider

2019

Nanomaterials

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Despite a wide range of current and potential applications, one primary concern of brittle materials is their sudden and swift collapse. This failure phenomenon exhibits an inability of the materials to sustain tension stresses in a predictable and reliable manner. However, advances in the field of fracture mechanics, especially at the nanoscale, have contributed to the understanding of the material response and failure nature to predict most of the potential dangers. In the following contribution, a comprehensive review is carried out on molecular dynamics (MD) simulations of brittle fracture, wherein the method provides new data and exciting insights into fracture mechanism that cannot be obtained easily from theories or experiments on other scales. In the present review, an abstract introduction to MD simulations, advantages, current limitations and their applications to a range of brittle fracture problems are presented. Additionally, a brief discussion highlights the theoretical background of the macroscopic techniques, such as Griffith’s criterion, crack tip opening displacement, J-integral and other criteria that can be linked to the fracture mechanical properties at the nanoscale. The main focus of the review is on the recent advances in fracture analysis of highly brittle materials, such as carbon nanotubes, graphene, silicon carbide, amorphous silica, calcium carbonate and silica aerogel at the nanoscale. These materials are presented here due to their extraordinary mechanical properties and a wide scope of applications. The underlying review grants a more extensive unravelling of the fracture behaviour and mechanical properties at the nanoscale of brittle materials.

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“…In the proposed model, the interface formally has the same number of material parameters as the surrounding bulk material. In earlier investigations with the model [16,35], only elastically homogeneous cases were investigated. The elastic constants of the two bulk materials were also applied within the interface even if it was in principle possible to consider completely different elastic constants, in a similar fashion as in Equation (26).…”

Section: Incorporation Of Elastic Heterogeneities Near the Interfacementioning

confidence: 99%

Phase-Field Modeling of Crack Branching and Deflection in Heterogeneous Media

Hansen-Dörr,

Dammaß,

de Borst

et al. 2019

Preprint

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This contribution presents a diffuse framework for modeling cracks in heterogeneous media. Interfaces are depicted by static phase-fields. This concept allows the use of non-conforming meshes. Another phase-field is used to describe the crack evolution in a regularized manner.The interface modeling implements two combined approaches. Firstly, a method from the literature is extended where the interface is incorporated by a local reduction of the fracture toughness. Secondly, variations of the elastic properties across the interface are enabled by approximating the abrupt change between two adjacent subdomains using a hyperbolic tangent function, which alters the elastic material parameters accordingly.The approach is validated qualitatively by means of crack patterns and quantitatively with respect to critical energy release rates with fundamental analytical results from Linear Elastic Fracture Mechanics, where a crack impinges an arbitrarily oriented interface and either branches, gets deflected or experiences no interfacial influence. The model is particularly relevant for phase-field analyses in complex-shaped, heterogeneous solids, where cohesive failure in the constituent materials as well as adhesive failure at interfaces and its quantification play a role.

show abstract

Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene

Cited by 18 publications

References 52 publications

Phase-field modeling of crack branching and deflection in heterogeneous media

Phase-field modeling of crack branching and deflection in heterogeneous media

A Review on Brittle Fracture Nanomechanics by All-Atom Simulations

Phase-Field Modeling of Crack Branching and Deflection in Heterogeneous Media

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