Molecular Dynamics Study of the Nanoindentation Behavior of Cu64Zr36/Cu Amorphous/Crystalline Nanolaminate Composites

Wu, Wen Bing; Şopu, Daniel; Eckert, Jürgen

doi:10.3390/ma14112756

Cited by 11 publications

(4 citation statements)

References 59 publications

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“…In particular, the arrow in each F-D curve (Figure 2a-c) shows the first occurrence of dislocation for each model when indented. In other words, the decrease in the reaction force to the indentation was attributed to the slip, which occurred after the accumulation of stress or defects in the layer [25]. Moreover, it was found that the first dislocation was created earlier for the multilayer models than the monolayer model.…”

Section: Deformation Behavior During Indentation and Scratchmentioning

confidence: 98%

“…Wu et al conducted an MD simulation of nanolaminate composites and reported that the nucleation and extinction of dislocations in the crystalline structure underneath the amorphous layer were observed near the indented regions. They claimed that the change in the dislocation lines was associated with the activation of the shear transformation zone, which occurred by the indentation [25]. Another report by Fang et al showed a detailed description of the deformation behavior of a multilayered film by using MD simulation.…”

Section: Introductionmentioning

confidence: 99%

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Deformation Behavior of Crystalline Cr–Ni Multilayer Coatings by Using Molecular Dynamics Simulation

Seo

Kim

2022

Lubricants

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This work shows the atomic scale deformation behavior of crystalline multilayer coating comprising up to five Cr and Ni layers. A molecular dynamics simulation was conducted to visualize the atomic scale behavior of the multilayer during indentation/unloading and scratch. Normal and shear directional forces were recorded to compare repulsion and friction forces between the multilayer models during the indentation/unloading and scratch simulations. Dislocation lines within the layers were quantified to understand the deformation behavior of each model. Atomic scale deformation and dislocation lines after the indentation and scratch were visualized. Generation and movement of a single dislocation line during the indentation simulation were also visualized within a few picoseconds. The repulsion and friction forces of the five-layer model showed the lowest values among the models. The unloading stiffness of the five-layer model was calculated to be the lowest among the models. The amount of plastic deformation and the wear volume of the one-layer model after the indentation and scratch was calculated to be the highest among the models. The number of dislocation lines of the five-layer model showed an increasing trend during the indentation and scratch. The highest dislocation density of the five-layer model might aid in an enhancement of resistance to the plastic deformation to reduce the wear volume when scratched.

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Section: Deformation Behavior During Indentation and Scratchmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Deformation Behavior of Crystalline Cr–Ni Multilayer Coatings by Using Molecular Dynamics Simulation

Seo

Kim

2022

Lubricants

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“…Copper is one of the engineering materials that demonstrate a high electric and thermal conductivity, high corrosion resistance, and high mechanical performance. Copper and copper alloys are usually used in the electric and electronic devices [11][12][13][14][15][16][17][18]. Indeed, the high conductivity of copper makes it an extremely interesting object of the application for electrical engineering and optoelectronics.…”

Section: Introductionmentioning

confidence: 99%

Nanostructuration Impact on the Basic Properties of the Materials: Novel Composite Carbon Nanotubes on a Copper Surface

2022

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Copper is important material that is widely applicable in the electric and electronic industries. Nevertheless, in some circumstances, it is highly desirable to improve its properties. Therefore, combination of materials of various composition and properties attracts scientific and industrial society. Here, the composite based on carbon nanotubes (CNTs) on a Cu surface was fabricated using laser-oriented deposition (LOD) technique and studied. Examination of the novel composite showed that its reflectance was decreased, the microhardness was increased, and wetting of the surface exhibited higher hydrophobicity. A molecular dynamic simulation showed that the penetration depth increases with nanotube diameter decrease and growth of the acceleration rate. Topography observations made via AFM images revealed a dense thin film with an almost-homogeneous distribution of CNTs, with several locations with irregular thickness addressing the different lengths of CNTs.

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“…Nano-imprint lithography (NIL) allows the production of repeatable nano-scale patterns, and the injection of polymers in polycrystalline substrates. The relation between the molecular chain length and the mold cavity geometry was investigated in [30][31][32][33][34], to optimize pattern transfer. Inspired by these previous studies, we compare smooth and rough PMMA/silica interfaces, in which rough interfaces contain a notch of the order of 25 nano-meters in width and Molecular Dynamics (MD) models have shed light on the mechanical behavior of numerous polymers and composite materials used to solve multi-physics problems [7][8][9][10][11][12][13][14].…”

mentioning

confidence: 99%

Molecular Dynamics Analysis of Silica/PMMA Interface Shear Behavior

Stewart

Arson

2022

Polymers

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The mechanical properties of cementitious materials injected by epoxy have seldom been modeled quantitatively, and the atomic origin of the shear strength of polymer/concrete interfaces is still unknown. To understand the main parameters that affect crack filling and interface strength in mode II, we simulated polymethylmethacrylate (PMMA) injection and PMMA/silica interface shear deformation with Molecular Dynamics (MD). Injection simulation results indicate that the notch filling ratio increases with injection pressure (100 MPa–500 MPa) and temperature (200 K–400 K) and decreases with the chain length (4–16). Interface shear strength increases with the strain rate (1×108 s−1–1×109 s−1). Smooth interfaces have lower shear strengths than polymer alone, and under similar injection conditions, rough interfaces tend to be stronger than smooth ones. The shear strength of rough interfaces increases with the filling ratio and the length of the polymer chains; it is not significantly affected by temperatures under 400 K, but it drops dramatically when the temperature reaches 400 K, which corresponds to the PMMA melting temperature for the range of pressures tested. For the same injection work input, a higher interface shear strength can be achieved with the entanglement of long molecule chains rather than with asperity filling by short molecule chains. Overall, the mechanical work needed to break silica/PMMA interfaces in mode II is mainly contributed by van der Waals forces, but it is noted that interlocking forces play a critical role in interfaces created with long polymer chains, in which less non-bond energy is required to reach failure in comparison to an interface with the same shear strength created with shorter polymer chains. In general, rough interfaces with low filling ratios and long polymer chains perform better than rough interfaces with high filling ratios and short polymer chains, indicating that for the same injection work input, it is more efficient to use polymers with high polymerization.

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Molecular Dynamics Study of the Nanoindentation Behavior of Cu64Zr36/Cu Amorphous/Crystalline Nanolaminate Composites

Cited by 11 publications

References 59 publications

Deformation Behavior of Crystalline Cr–Ni Multilayer Coatings by Using Molecular Dynamics Simulation

Deformation Behavior of Crystalline Cr–Ni Multilayer Coatings by Using Molecular Dynamics Simulation

Nanostructuration Impact on the Basic Properties of the Materials: Novel Composite Carbon Nanotubes on a Copper Surface

Molecular Dynamics Analysis of Silica/PMMA Interface Shear Behavior

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