Molecular dynamics simulations of crack propagation in quasicrystals

Trebin, Hans‐Rainer; Mikulla, R. P.; Stadler, Jörg; Schaaf, Gunther; Gumbsch, Peter

doi:10.1016/s0010-4655(99)00400-2

Cited by 10 publications

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“…For crack propagation in QCs, some investigations have been conducted based on the atomistic model [ 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ]. However, it is inconvenient to apply atomistic simulation to engineering.…”

Section: Introductionmentioning

confidence: 99%

“…From the above literature review, it is found that increasing attention has been paid to the fracture of QCs. However, most of them were concentrated on the derivation of exact solutions and determination of fracture parameters of cracked QCs, and the investigations on crack propagation were mainly based on the atomistic model [ 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ]. The work on crack growth in QCs based on continuum mechanics is still insufficient.…”

Section: Introductionmentioning

confidence: 99%

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A Phase Field Approach to Two-Dimensional Quasicrystals with Mixed Mode Cracks

Yang

et al. 2023

Materials

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Quasicrystals (QCs) are representatives of a novel kind of material exhibiting a large number of remarkable specific properties. However, QCs are usually brittle, and crack propagation inevitably occurs in such materials. Therefore, it is of great significance to study the crack growth behaviors in QCs. In this work, the crack propagation of two-dimensional (2D) decagonal QCs is investigated by a fracture phase field method. In this method, a phase field variable is introduced to evaluate the damage of QCs near the crack. Thus, the crack topology is described by the phase field variable and its gradient. In this manner, it is unnecessary to track the crack tip, and therefore remeshing is avoided during the crack propagation. In the numerical examples, the crack propagation paths of 2D QCs are simulated by the proposed method, and the effects of the phason field on the crack growth behaviors of QCs are studied in detail. Furthermore, the interaction of the double cracks in QCs is also discussed.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Phase Field Approach to Two-Dimensional Quasicrystals with Mixed Mode Cracks

Yang

et al. 2023

Materials

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“…• In materials science: crack propagation [81], crystal growth [82], bulk and surface diffusion [83], thermodynamic studies (determination of phase diagrams) [84].…”

Section: Applications Of MDmentioning

confidence: 99%

A Hybrid Molecular Dynamics Kinetic Monte Carlo Simulation Methodology

Zoontjens¹

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<p>This thesis describes a novel hybrid computational methodology in which the Molecular Dynamics and Kinetic Monte Carlo methods are concurrently combined. This hybrid methodology has been developed to simulate phenomena which are unfeasible to treat with either Molecular Dynamics or Kinetic Monte Carlo alone, due to the wide range of time scales involved and the need for highly detailed atom dynamics. Is is shown that the hybrid methodology can reproduce the results of a larger (more atoms) all Molecular Dynamics simulation at a significant reduction in computational cost (run time) - due to the replacement of Molecular Dynamics atoms with Kinetic Monte Carlo atoms. The hybrid methodology has been successfully used to study the dynamics of epitaxial stacking fault grain boundaries. This work identified that grain boundary motion was hindered by atoms lodging in off-lattice sites, and also by overlayer islands built up by adatom deposition. It was verified that the ‘kink flip” move is a key element in the motion of grain boundaries. Methods for enhancing the hybrid methodology were researched. It was shown that by an optimal choice of damping parameter γ, wave reflections back into the Molecular Dynamics domain could be minimised. This is expected to enable the hybrid methodology to operate successfully with smaller Molecular Dynamics domains, making larger and/or longer simulation runs feasible. This research included the derivation of the dispersion relation for the discrete case with damping and net reflectivity formulas. These are believed to be new results. The hybrid model can be applied to a wide variety of MD and KMC methods. Other MD potentials such as Embedded Atom or Modified Embedded Atom could be employed. The KMC component can be developed to use a more refined lattice or an ”on the fly” KMC method could be employed. Both the MD and KMC components can be extended to handle more than one species of atom. Parallelised versions of the MD and KMC components could also be developed. Any situation where the problem can be decomposed into distinct domains of fine scale and coarse scale modelling respectively, is potentially suitable for treatment with a hybrid model of this design.</p>

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Empirical Molecular Dynamics: Possibilities, Requirements, and Limitations

Scheerschmidt

Planck²

Topics in Applied Physics

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Molecular dynamics simulations of crack propagation in quasicrystals

Cited by 10 publications

References 0 publications

A Phase Field Approach to Two-Dimensional Quasicrystals with Mixed Mode Cracks

A Phase Field Approach to Two-Dimensional Quasicrystals with Mixed Mode Cracks

A Hybrid Molecular Dynamics Kinetic Monte Carlo Simulation Methodology

Empirical Molecular Dynamics: Possibilities, Requirements, and Limitations

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