Evolution of topography and material removal during nanoscale grinding

Eder, Stefan J.; Cihak-Bayr, Ulrike; Vernes, A.; Betz, G.

doi:10.1088/0022-3727/48/46/465308

Cited by 22 publications

(17 citation statements)

References 28 publications

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“…Refs. [19][20][21][22][23][24][25][26][27]. During the last decade, additionally, the use of density functional theory (DFT) calculations has been introduced in nanotribology, see, e.g., Refs.…”

Section: Introductionmentioning

confidence: 99%

Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

Feldbauer

Wolloch

Bedolla

et al. 2018

J. Phys.: Condens. Matter

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The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C) interfaces, respectively, were investigated within the framework of density functional theory (DFT). To this end the approach, contact, and subsequent separation of two atomically flat surfaces consisting of the aforementioned pairs of materials were simulated. These calculations were performed for the clean as well as oxygenated and hydrogenated Al and C surfaces, respectively. Various contact configurations were considered by studying several lateral arrangements of the involved surfaces at the interface. Material transfer is typically possible at interfaces between the investigated clean surfaces; however, the addition of O to the Al and H to the C surfaces was found to hinder material transfer. This passivation occurs because of a significant reduction of the adhesion energy at the examined interfaces, which can be explained by the distinct bonding situations.

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Section: Introductionmentioning

confidence: 99%

Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

Feldbauer

Wolloch

Bedolla

et al. 2018

J. Phys.: Condens. Matter

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“…We reduced its thickness to several monolayers and kept it rigid to have most of the computational resources available for the simulation of the microstructural evolution of the polycrystalline CuNi sample, which implies that the counterbody is much harder than the sample. Lennard–Jones potentials controlled the interactions between the counterbody and the sample, effectively implying a third body, with the global energy parameter

eV obtained as described in [ 36 ], while

nm and

nm were calculated from interactomic first-neighbor distances using the Lorentz–Berthelot mixing rules.…”

Section: Methodsmentioning

confidence: 99%

Effect of Temperature on the Deformation Behavior of Copper Nickel Alloys under Sliding

et al. 2020

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The microstructural evolution in the near-surface regions of a dry sliding interface has considerable influence on its tribological behavior and is driven mainly by mechanical energy and heat. In this work, we use large-scale molecular dynamics simulations to study the effect of temperature on the deformation response of FCC CuNi alloys of several compositions under various normal pressures. The microstructural evolution below the surface, marked by mechanisms spanning grain refinement, grain coarsening, twinning, and shear layer formation, is discussed in depth. The observed results are complemented by a rigorous analysis of the dislocation activity near the sliding interface. Moreover, we define key quantities corresponding to deformation mechanisms and analyze the time-independent differences between 300 K and 600 K for all simulated compositions and normal pressures. Raising the Ni content or reducing the temperature increases the energy barrier to activate dislocation activity or promote plasticity overall, thus increasing the threshold stress required for the transition to the next deformation regime. Repeated distillation of our quantitative analysis and successive elimination of spatial and time dimensions from the data allows us to produce a 3D map of the dominating deformation mechanism regimes for CuNi alloys as a function of composition, normal pressure, and homologous temperature.

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“…The fact that the atoms in the counterbody are constrained to be fixed with respect to each other simulates a much harder material than that of the base body. Lennard-Jones potentials controlled the interactions between the counterbody and the sample, which implies a third body, with the global energy parameter = 0.095 eV obtained as described in [41], while Fe-Cu = 0.224 nm and Fe-Ni = 0.221 nm were calculated from interatomic first-neighbor distances using the Lorentz-Berthelot mixing rules.…”

Section: Simulation Visualization and Analysismentioning

confidence: 99%

Elucidating the Onset of Plasticity in Sliding Contacts Using Differential Computational Orientation Tomography

Eder

Grützmacher²,

Ripoll

et al. 2021

Tribol Lett

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Depending on the mechanical and thermal energy introduced to a dry sliding interface, the near-surface regions of the mated bodies may undergo plastic deformation. In this work, we use large-scale molecular dynamics simulations to generate “differential computational orientation tomographs” (dCOT) and thus highlight changes to the microstructure near tribological FCC alloy surfaces, allowing us to detect subtle differences in lattice orientation and small distances in grain boundary migration. The analysis approach compares computationally generated orientation tomographs with their undeformed counterparts via a simple image analysis filter. We use our visualization method to discuss the acting microstructural mechanisms in a load- and time-resolved fashion, focusing on sliding conditions that lead to twinning, partial lattice rotation, and grain boundary-dominated processes. Extracting and laterally averaging the color saturation value of the generated tomographs allows us to produce quantitative time- and depth-resolved maps that give a good overview of the progress and severity of near-surface deformation. Corresponding maps of the lateral standard deviation in the color saturation show evidence of homogenization processes occurring in the tribologically loaded microstructure, frequently leading to the formation of a well-defined separation between deformed and undeformed regions. When integrated into a computational materials engineering framework, our approach could help optimize material design for tribological and other deformation problems. Graphic Abstract .

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Evolution of topography and material removal during nanoscale grinding

Cited by 22 publications

References 28 publications

Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

Effect of Temperature on the Deformation Behavior of Copper Nickel Alloys under Sliding

Elucidating the Onset of Plasticity in Sliding Contacts Using Differential Computational Orientation Tomography

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