Using molecular dynamics to determine mechanical grain boundary energies and capture their dependence on residual Burgers vector, segregation and grain size

Shuang, Fei; Aifantis, Katerina E.

doi:10.1016/j.actamat.2020.05.014

Cited by 21 publications

(5 citation statements)

References 56 publications

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“…5) The atomic structure at GB could change during dislocation absorption and the initial GB could have another activation energy than the final one. [39] In this work, an automated method to analyze GB in a polycrystalline structure is presented. It is applied to analyze GB evolution during the recrystallization process.…”

Section: Discussionmentioning

confidence: 99%

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Atomistic Modeling of Grain Boundary Migration in Nickel

et al. 2020

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Herein, the molecular dynamics (MD) simulations of pure Ni crystallites are performed to show the influence of the grain boundary (GB) geometry on the values of the activation energy of GB migration. The considered systems are bicrystal with Σ5[010] tilt plane boundary, spherical grain with initial curvature radius 5 nm, and polycrystalline 30 nm Â 30 nm Â 30 nm block. The motion of three types of GBs (flat, spherical, and polycrystalline) at constant temperatures and no applied forces is studied. The obtained values of activation energy are 0.45, 0.11, and 0.57 eV for flat, spherical, and polycrystalline types of GBs, respectively. These values are smaller than those that are reported in experimental works, which is a common issue for atomistic simulations of GB migration. Possible sources of such disagreement and ways to overcome it are discussed. The particular part of this work is devoted to the development of the automated analysis of polycrystalline structure. This analysis provides detailed information on grain size distribution and its evolution in time.

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Section: Discussionmentioning

confidence: 99%

“…5) The atomic structure at GB could change during dislocation absorption and the initial GB could have another activation energy than the final one. [ 39 ]…”

Section: Discussionmentioning

confidence: 99%

Atomistic Modeling of Grain Boundary Migration in Nickel

et al. 2020

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“…However, the dynamics of slip is obviously affected by the interactions between dislocations [70], which can, for instance, repel each other. Similarly, the behavior of dislocations when encountering grain boundaries is an active field of research [71,72]. For example, Patriarca et.…”

Section: Application To a Magnified Regionmentioning

confidence: 99%

Experimental investigation of early strain heterogeneities and localizations in polycrystalline α-Fe during monotonic loading

Berger

Witz

Bartali

et al. 2022

International Journal of Plasticity

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“…Therefore, other methods are needed to obtain more accurate lattice positions of the atomic images by atomistic simulation. [47] Although the molecular dynamics (MD) method [54][55][56][57][58][59][60] can display lattice defect structures at the atomic level, its characteristic time scale [54,61] of the order of picoseconds is too short to describe accurately the motion of grain boundary(GB) and dislocations in the microsecond order of diffusion time scale. [54,62] PFC method, [62,63] newly proposed, has the advantages of spatial atomic resolution scale and diffusion time scale and can well simulate the lattice defect structure [64][65][66][67][68] of crystal materials and can also well describe the movement of atomic-level defects [69][70][71][72][73] under external stress or external strain, for example, the slip and climb of dislocation, [71] the migration and premelting [74,75] of grain boundaries, the diffusion of vacancies, [76,77] solidification of metal, [78] the growth and closure of voids, [79][80][81] growth and rotation of grain, [70,71] the nucleation and extension of cracks, [82][83][84][85][86] and so on.…”

Section: Introductionmentioning

confidence: 99%

Center Atom Model for Strain Mapping of Void and Crack of Atomic Lattice Image

Ying-jun

Kun

et al. 2022

Cryst. Res. Technol.

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Aiming at the strain distribution around the atomic lattice defect with void and crack in crystal materials, a new elastic strain calculation method named as center atom model (CAM) is proposed in this work, and is applied for mapping the strain field of the defect with void in an atomic image lattice in real space under external forcing. As an example, the strain mapping of voids and cracks of an atomic lattice image from phase field crystal (PFC) model is quantitatively characterized by CAM. The results show that CAM can well be used to extract the strain information from various types of the defect surface of atomic lattice images. Wherever the strain distribution around the dislocation of the grain boundary or the strain around the void and crack is, CAM can accurately extract the strain distribution of the distortion area of the atomic lattice. CAM can also be easily extended and applied to the strain mapping of the defects in the heterogeneous interface.

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Using molecular dynamics to determine mechanical grain boundary energies and capture their dependence on residual Burgers vector, segregation and grain size

Cited by 21 publications

References 56 publications

Atomistic Modeling of Grain Boundary Migration in Nickel

Atomistic Modeling of Grain Boundary Migration in Nickel

Experimental investigation of early strain heterogeneities and localizations in polycrystalline α-Fe during monotonic loading

Center Atom Model for Strain Mapping of Void and Crack of Atomic Lattice Image

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