Interaction between nano-voids and migrating grain boundary by molecular dynamics simulation

Zhang, Liang; Shibuta, Yasushi; Lü, Cheng; Huang, Xiaoxu

doi:10.1016/j.actamat.2019.05.020

Cited by 63 publications

(19 citation statements)

References 83 publications

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“…1b, and the total number of atoms is about 5.6 9 10 5 . The simulated grain size is about 14 * 19 nm, which is comparable with the grain sizes of nanostructured Cu or Cu-based alloys obtained in experiments [37,38] and used in previous simulations [29,30]. The precipitate is placed horizontally, i.e., the long axis of the precipitate is parallel to the GB plane.…”

Section: Methodssupporting

confidence: 81%

“…From the simulations on GB motions [7,23], such as GB sliding and migration, the underlying mechanisms behind the GB-related phenomenon, including the nanograin growth and the softening of NCMs, are revealed. Recent simulations have successfully reconstructed the interactions between moving GBs and other microstructures, which revealed the effect of irradiation defects on GB migration [29,30] and the influence of precipitates on GB sliding [31].…”

Section: Introductionmentioning

confidence: 99%

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Grain boundary migration and deformation mechanism influenced by heterogeneous precipitate

Tan

Fang

et al. 2021

J Mater Sci

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Understanding the interaction between heterogeneous precipitates and grain boundaries (GBs) is of great significance for tailoring the stability and mechanical properties of nanograined materials. In this work, the nanoscale interaction between the cylindrical precipitate and the migrating GB is investigated by atomic simulation. The results show that the resistance for GB migration can be increased by decreasing the direction angle $$\alpha$$ α (the angle between the axis of the precipitate and the tilt axis of GB). For the larger precipitate, the influence of direction angle is more pronounced. With the increase in shear strain, the interaction between the specific precipitate and GB changes the material deformation mechanism from “GB migration” to “GB migration accompanied with activated dislocations or GB deformation,” which contributes to the softening of the material. By simultaneously tuning the direction angle and size of heterogeneous precipitates, the GB deformation can be strongly inhibited and the stability of GBs can be significantly improved.

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Section: Methodssupporting

confidence: 81%

Section: Introductionmentioning

confidence: 99%

Grain boundary migration and deformation mechanism influenced by heterogeneous precipitate

Tan

Fang

et al. 2021

J Mater Sci

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“…Considering that atomistic simulation is capable of identifying the nanoscale H trapping at GBs [14,19,26,29,[45][46][47] and quantifying the plasticity activities of nanograined materials [48][49][50][51], it is employed here to probe the HE of nanograined materials, with the emphasis on the influence of grain size on H segregation, H-related deformation and H-induced fracture. As steels are more susceptible to HE, α-Fe was selected as the model material.…”

Section: Introductionmentioning

confidence: 99%

Study on the Hydrogen Embrittlement of Nanograined Materials with Different Grain Sizes by Atomistic Simulation

Wu²,

Wang³

et al. 2022

Materials

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Although hydrogen embrittlement (HE) behavior has been extensively studied in bulk materials, little is known about H-related deformation and the fracture of nanograined materials. In this study, H segregation and HE mechanisms of nanograined Fe with different grain sizes are unveiled, following the employment of classical molecular dynamics simulations. The H segregation ratio increased, but the local H concentration at the grain boundaries (GBs) decreased with decreases in the grain size at a given bulk H concentration. The results demonstrate that H atoms increased the yield stress of nanograined models irrespective of the grain size. Furthermore, it is revealed that brittle fractures were inhibited, and the resistance to HE increased as the grain size decreased, due to the fact that the small-grain models had a lower local H concentration at the GBs and an enhanced GB-mediated intergranular deformation. These results are a clear indication of the utility of grain refinement to resist H-induced brittle failure.

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“…They revealed the breakdown of continuum models, and intrigued new investigations for a number of contacting problems at the nanoscale, which are still open for in-depth analyses. Over the last 40 years, the molecular dynamics (MD) simulations were widely used to explore the mechanisms of contact, friction, wear and lubrication at the nanoscale for various materials [8][9][10][11][12]. As a complement to conventional experiments, MD simulation can produce some detailed observations which cannot be obtained by experimental instruments.…”

Section: Introductionmentioning

confidence: 99%

Concurrent Multiscale Simulations of Rough Lubricated Contact of Aluminum Single Crystal

Zhang

Wang

2020

Metals

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In this paper, a concurrent multiscale simulation strategy coupling atomistic and continuum models was proposed to investigate the three-dimensional contact responses of aluminum single crystal under both dry and lubricated conditions. The Hertz contact is performed by using both the multiscale and full molecular dynamics (MD) simulations for validation. From the contact area, kinetic energy and stress continuity aspects, the multiscale model shows good accuracy. It can also save at least five times the computational time compared with the full MD simulations for the same domain size. Furthermore, the results of lubricated contact show that the lubricant molecules could effectively cover the contact surfaces; thereby separating the aluminum surfaces and bearing the support loads. Moreover, the surface topography could be protected by the thin film formed by the lubricant molecules. It has been found that the contact area decreases obviously with increasing the magnitude of load under both dry and lubricated contacts. Besides, a decrease in contact area is also seen when the number of lubricant molecules increases. The present study has confirmed that the dimension of lubricated contacts could be greatly expanded during the simulation using the proposed multiscale method without sacrificing too much computational time and accuracy.

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Interaction between nano-voids and migrating grain boundary by molecular dynamics simulation

Cited by 63 publications

References 83 publications

Grain boundary migration and deformation mechanism influenced by heterogeneous precipitate

Grain boundary migration and deformation mechanism influenced by heterogeneous precipitate

Study on the Hydrogen Embrittlement of Nanograined Materials with Different Grain Sizes by Atomistic Simulation

Concurrent Multiscale Simulations of Rough Lubricated Contact of Aluminum Single Crystal

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