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

2021 ◽  
Vol 69 (3) ◽  
Author(s):  
S. J. Eder ◽  
P. G. Grützmacher ◽  
M. Rodríguez Ripoll ◽  
J. F. Belak
Keyword(s):  
Grain Boundary ◽  
Large Scale ◽  
Surface Deformation ◽  
Boundary Migration ◽  
Material Design ◽  
Lattice Rotation ◽  
Time Resolved ◽  
Near Surface ◽  
Color Saturation ◽  
Dynamics Simulations

Abstract 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 .

scholarly journals Elucidating the Onset of Plasticity in Sliding Contacts Using Differential EBSD Tomography

2021 ◽  
Author(s):  
Stefan Eder ◽  
Philipp G Grützmacher ◽  
Manel Rodríguez Ripoll ◽  
Jim Belak
Keyword(s):  
Grain Boundary ◽  
Large Scale ◽  
Surface Deformation ◽  
Electron Backscatter Diffraction ◽  
Boundary Migration ◽  
Material Design ◽  
Lattice Rotation ◽  
Time Resolved ◽  
Near Surface ◽  
Color Saturation

Abstract 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 "differential EBSD tomography" to 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 electron backscatter diffraction images generated from large-scale molecular dynamics simulations 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.

Atomistic and Continuum Studies of Diffusional Creep and Associated Dislocation Mechanisms in thin Films on Substrates

2003 ◽  
Vol 779 ◽  
Author(s):  
Markus J. Buehler ◽  
Alexander Hartmaier ◽  
Huajian Gao
Keyword(s):  
Thin Films ◽  
Stress Field ◽  
Grain Boundary ◽  
Large Scale ◽  
Strain Relaxation ◽  
Dislocation Dynamics ◽  
Biaxial Stress ◽  
Diffusional Creep ◽  
Material Transport ◽  
Dynamics Simulations

AbstractMotivated by recent theoretical and experimental progress, large-scale atomistic simulations are performed to study plastic deformation in sub-micron thin films. The studies reveal that stresses are relaxed by material transport from the surface into the grain boundary. This leads to the formation of a novel defect identified as diffusion wedge. Eventually, a crack-like stress field develops because the tractions along the grain boundary relax, but the adhesion of the film to the substrate prohibits strain relaxation close to the interface. This causes nucleation of unexpected parallel glide dislocations at the grain boundary-substrate interface, for which no driving force exists in the overall biaxial stress field. The observation of parallel glide dislocations in molecular dynamics studies closes the theory-experiment-simulation linkage. In this study, we also compare the nucleation of dislocations from a diffusion wedge with nucleation from a crack. Further, we present preliminary results of modeling constrained diffusional creep using discrete dislocation dynamics simulations.

scholarly journals Deformation Behavior of Nanocrystalline Body-Centered Cubic Iron with Segregated, Foreign Interstitial: A Molecular Dynamics Study

Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5351
Author(s):  
Ahmed Tamer AlMotasem ◽  
Matthias Posselt ◽  
Tomas Polcar
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Deformation Behavior ◽  
Large Scale ◽  
Grain Boundary Sliding ◽  
Carbon And Nitrogen ◽  
Embedded Atom ◽  
Boundary Sliding ◽  
Dynamics Simulations

In the present work, modified embedded atom potential and large-scale molecular dynamics’ simulations were used to explore the effect of grain boundary (GB) segregated foreign interstitials on the deformation behavior of nanocrystalline (nc) iron. As a case study, carbon and nitrogen (about 2.5 at.%) were added to (nc) iron. The tensile test results showed that, at the onset of plasticity, grain boundary sliding mediated was dominated, whereas both dislocations and twinning were prevailing deformation mechanisms at high strain. Adding C/N into GBs reduces the free excess volume and consequently increases resistance to GB sliding. In agreement with experiments, the flow stress increased due to the presence of carbon or nitrogen and carbon had the stronger impact. Additionally, the simulation results revealed that GB reduction and suppressing GBs’ dislocation were the primary cause for GB strengthening. Moreover, we also found that the stress required for both intragranular dislocation and twinning nucleation were strongly dependent on the solute type.

scholarly journals Grain Boundary Motion under Dynamic Loading: Mechanism and Large-Scale Molecular Dynamics Simulations

2013 ◽  
Vol 1 (4) ◽  
pp. 220-227 ◽  
Author(s):  
Christian Brandl ◽  
Timothy C. Germann ◽  
Alejandro G. Perez-Bergquist ◽  
Ellen K. Cerreta
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Molecular Dynamics Simulations ◽  
Dynamic Loading ◽  
Large Scale ◽  
Boundary Motion ◽  
Dynamics Simulations ◽  
Grain Boundary Motion

MD simulations of near surface void in copper under thermal compression

2012 ◽  
Vol 1411 ◽  
Author(s):  
Aarne S. Pohjonen ◽  
Flyura Djurabekova ◽  
Antti Kuronen
Keyword(s):  
Surface Deformation ◽  
Linear Collider ◽  
Field Enhancement ◽  
Md Simulations ◽  
Dislocation Nucleation ◽  
Thermal Compression ◽  
Near Surface ◽  
Strain Concentration ◽  
Dynamics Simulations ◽  
Von Mises

ABSTRACTDislocation mediated mechanism of surface deformation due to localized stress and strain concentration near a void could give an explanation of field enhancement in conditions relevant to the design of rf accelerating structures of the Compact Linear Collider (CLIC). We have performed molecular dynamics simulations of a near surface void in copper under thermal stressing conditions. The von Mises strain was observed to be concentrated near the void surface with the maximum strain concentration factor of 1.9. To observe the activated slip-planes, we exaggerated the compressive stress to the extent that the dislocations were nucleated on the void surface at sites where von Mises strain was largest. Void depth and size were found to affect the dislocation nucleation. The nucleation was easier for larger voids and for voids which were closer to the surface.

Atomic Scale Modelling of the Primary Damage State of Irradiated UO2 Matrix

2006 ◽  
Vol 981 ◽  
Author(s):  
Laurent Van Brutzel ◽  
Jean-Paul Crocombette
Keyword(s):  
Grain Boundary ◽  
Point Defects ◽  
Large Scale ◽  
Recoil Nucleus ◽  
Atomic Scale ◽  
Damage State ◽  
Stable Clusters ◽  
Scale Modelling ◽  
Primary Damage ◽  
Dynamics Simulations

AbstractLarge scale classical molecular dynamics simulations have been carried out to study the primary damage state due to a-decay self irradiation in UO2 matrix. Simulations of energetic displacement cascades up to the realistic energy of the recoil nucleus at 80 keV provide new informations on defect production, their spatial distribution and their clustering. The discrepancy with the classical linear theory NRT (Norton-Robinson-Torrens) law on the creation of the number of point defects is discussed. Study of cascade overlap sequence shows a saturation of the number of point defects created as the dose increases. Toward the end of the overlap sequence, large stable clusters of vacancies are observed. The values of athermal diffusion coefficients coming from the ballistic collisions and the additional point defects created during the cascades are estimated from these simulations to be, in all the cases, less than 10-26 m2/s. Finally, the influence of a grain boundary of type Sigma5 is analysed. It has been found that the energy of the cascades are dissipated along the interface and that most of the point defects are created at the grain boundary.

Time-resolved high-resolution electron microscopy of structural transformation in nanocrystalline ZnO films

1996 ◽  
Vol 54 ◽  
pp. 978-979
Author(s):  
T. Kizuka ◽  
N. Tanaka
Keyword(s):  
Electron Microscopy ◽  
High Resolution ◽  
Grain Boundary ◽  
Structural Transformation ◽  
Superplastic Deformation ◽  
Boundary Migration ◽  
High Resolution Electron Microscopy ◽  
Grain Boundary Migration ◽  
Time Resolved ◽  
Resolution Electron

Mechanical properties of polycrystalline materials become anomalous when the grain size and grain boundary length decrease to nanometer scale. For example, ductility and toughness increase significantly in nanometer-grained ceramics (nanocrystalline ceramics). Ductility increases due to appearance of fine-grained-superplastic deformation. Grain boundary migration and interface migration are fundamental processes of the superplastic deformation. Structural transformation of fine grains is a factor which limits the toughness in polycrystalline ceramics because the transformation relaxes internal strain. The behavior of grain boundaries and interfaces, such as diffusion bonding and Czochralski-type crystal growth at ambient temperature, can be analyzed by a time-resolved high-resolution electron microscopy (TRHREM) developed by Kizuka et al.,In the present study, grain boundary migration and successive transformation of crystal structure in nanocrystalline ZnO were investigated by TRHREM.Zinc oxide was vacuum-deposited on air-cleaved (001) surfaces of sodium chloride at 200°C. TRHREM was carried out at room temperature using a 200-kV electron microscope (JEOL, JEM2010) equipped with a high sensitive TV camera and a video tape recorder.

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

Materials ◽  
2020 ◽  
Vol 14 (1) ◽  
pp. 60
Author(s):  
Stefan J. Eder ◽  
Philipp G. Grützmacher ◽  
Manel Rodríguez Ripoll ◽  
Daniele Dini ◽  
Carsten Gachot
Keyword(s):  
Microstructural Evolution ◽  
Large Scale ◽  
Mechanical Energy ◽  
Normal Pressure ◽  
Effect Of Temperature ◽  
Near Surface ◽  
Dislocation Activity ◽  
Deformation Response ◽  
Sliding Interface ◽  
Dynamics Simulations

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.

scholarly journals Superlubric polycrystalline graphene interfaces

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Xiang Gao ◽  
Wengen Ouyang ◽  
Michael Urbakh ◽  
Oded Hod
Keyword(s):  
Grain Boundary ◽  
Large Scale ◽  
Normal Load ◽  
Underlying Mechanism ◽  
Atomistic Simulations ◽  
Dissipated Energy ◽  
Frictional Properties ◽  
Dynamics Simulations ◽  
Two State Model ◽  
Nonmonotonic Behavior

AbstractThe effects of corrugated grain boundaries on the frictional properties of extended planar graphitic contacts incorporating a polycrystalline surface are investigated via molecular dynamics simulations. The kinetic friction is found to be dominated by shear induced buckling and unbuckling of corrugated grain boundary dislocations, leading to a nonmonotonic behavior of the friction with normal load and temperature. The underlying mechanism involves two effects, where an increase of dislocation buckling probability competes with a decrease of the dissipated energy per buckling event. These effects are well captured by a phenomenological two-state model, that allows for characterizing the tribological properties of any large-scale polycrystalline layered interface, while circumventing the need for demanding atomistic simulations. The resulting negative differential friction coefficients obtained in the high-load regime can reduce the expected linear scaling of grain-boundary friction with surface area and restore structural superlubricity at increasing length-scales.

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