Adaptive atomistic‐to‐continuum modeling of propagating defects

Moseley, Philip; Oswald, Jay; Belytschko, Ted

doi:10.1002/nme.4358

Cited by 23 publications

(25 citation statements)

References 51 publications

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“…However, the concurrent modeling method reviewed in Section 5.3, borrowing ideas from the bridging scale method [344] and the bridging domain method [345], can exchange information and capture interaction between the fine scale and coarse scale in both directions. There is a tremendous amount of concurrent multiscale modeling methods developed in the recent ten years with rigorous mathematical foundations, but mostly for metals [344,[346][347][348][349][350] and carbon nanomaterials [345,[351][352][353][354]. These concurrent methods enable the information exchange between different length scales, capture their interactions and couple MD simulations with continuum simulations.…”

Section: From Atomistic To Macroscopic Scales and Backmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale geometric mapping matrix between all-atomistic and coarse-grained models N number of monomers per chain N e entanglement length, which is the number of monomers between two entanglements n v number of polymer chains per unit volume n ij (n 0 (r ij )) entanglement number (at equilibrium) between particle pairs i and j p r , P R configurational probability distributions in all-atomistic and coarse-grained models, respectively R ee end-to-end distance of polymer chain R G radius of gyration of polymer chain s segment index/contour length variable along primitive chain S(q) single chain coherent dynamic scattering function Z number of entanglements per chain, defined as Z = N/N e α exponent in standard Mittag-Leffler function σ

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Section: From Atomistic To Macroscopic Scales and Backmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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“…Promising approaches based on a concurrent coupling of a fine-scale model in the regions where fracture/dislocations occur with homogenized models elsewhere were presented. [64][65][66][67] Alternative methods propose to reduce the computational expense through algebraic model reduction. [68][69][70][71] Ultimately, these approaches aim at permitting to study structures of engineering relevance at an affordable computational cost.…”

Section: Mechanical Models Of Graphenementioning

confidence: 99%

Defect Engineering of 2d Monatomic-Layer Materials

et al. 2013

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Atomic-thick monolayer two-dimensional materials present advantageous properties compared to their bulk counterparts. The properties and behavior of these monolayers can be modified by introducing defects, namely defect engineering. In this paper, we review a group of common two-dimensional crystals, including graphene, graphyne, graphdiyne, graphn-yne, silicene, germanene, hexagonal boron nitride monolayers and MoS 2 monolayers, focusing on the effect of the defect engineering on these two-dimensional monolayer materials. Defect engineering leads to the discovery of potentially exotic properties that make the field of two-dimensional crystals fertile for future investigations and emerging technological applications with precisely tailored properties.

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“…Accordingly, we developed an adaptive scheme in which regions of atomistic simulation are dynamically adjusted to capture the moving crack front. Although this idea is similar to the work by Aubertin et al and Moseley et al , we demonstrated this implementation in the context of bridging scale method and space‐time FEM that builds capabilities of multiscaling in both space and time. Another significant implementation in the proposed method is the use of a coarse grained model based on virtual atom cluster representation introduced in that serves as a robust alternative to the conventional continuum modeling approach.…”

Section: Introductionmentioning

confidence: 58%

Bridging scale simulation of lattice fracture using enriched space‐time Finite Element Method

Qian

Chirputkar

2013

Numerical Meth Engineering

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SUMMARYA multiscale method that couples the space‐time Finite Element Method with molecular dynamics is developed for the simulation of dynamic fracture problems. A coarse scale description based on finite element discretization is established in the entire domain. This representation overlaps with a detailed atomistic description employed in the region immediately surrounding the crack tip with the goal to capture the initiation and propagation of the fracture. On the basis of the crack evolution informed by the atomistic simulation, an enrichment function is introduced to represent the fracture path. The space‐time framework further enables flexible choice of time steps in different regions of interest. Coupling between the fine and coarse scale simulation is achieved with the introduction of a projection operator and bridging scale treatment. The main feature of the work is that the evolution of the crack is adaptively tracked and the enrichment in the coarse scale simulation evolves along with it. As a result, we have a moving atomistic region in the concurrent simulation scheme. The robustness of the method is illustrated through examples involving crack propagation in hexagonal lattices with different orientations and loading conditions. Copyright © 2013 John Wiley & Sons, Ltd.

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Adaptive atomistic‐to‐continuum modeling of propagating defects

Cited by 23 publications

References 51 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

Defect Engineering of 2d Monatomic-Layer Materials

Bridging scale simulation of lattice fracture using enriched space‐time Finite Element Method

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