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.

scholarly journals Superlubric Polycrystalline Graphene Interfaces

2021 ◽  
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 ◽  
Load Regime ◽  
Two State Model ◽  
Nonmonotonic Behavior

Abstract The effect of corrugated grain boundaries on the frictional properties of extended graphitic contacts incorporating a polycrystalline surface are investigated. The friction is found to be dominated by shear induced buckling and unbuckling of corrugated grain boundary dislocations, leading to a nonmonotonic behavior of friction with normal load and temperature. The underlying mechanism involves two competing effects, where an increase of dislocation buckling probability is accompanied by 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.

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 .

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

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.

scholarly journals An unexpected N-dependence in the viscosity reduction in all-polymer nanocomposite

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Tao Chen ◽  
Huan-Yu Zhao ◽  
Rui Shi ◽  
Wen-Feng Lin ◽  
Xiang-Meng Jia ◽  
...  
Keyword(s):  
Large Scale ◽  
Polymer Melt ◽  
Polymer Nanocomposite ◽  
Underlying Mechanism ◽  
Polymer Chains ◽  
Friction Reduction ◽  
Viscosity Reduction ◽  
Single Chain ◽  
Dynamics Simulations ◽  
Polymer Segment

AbstractAdding small nanoparticles (NPs) into polymer melt can lead to a non-Einstein-like decrease in viscosity. However, the underlying mechanism remains a long-standing unsolved puzzle. Here, for an all-polymer nanocomposite formed by linear polystyrene (PS) chains and PS single-chain nanoparticles (SCNPs), we perform large-scale molecular dynamics simulations and experimental rheology measurements. We show that with a fixed (small) loading of the SCNP, viscosity reduction (VR) effect can be largely amplified with an increase in matrix chain length $$N$$N, and that the system with longer polymer chains will have a larger VR. We demonstrate that such $$N$$N-dependent VR can be attributed to the friction reduction experienced by polymer segment blobs which have similar size and interact directly with these SCNPs. A theoretical model is proposed based on the tube model. We demonstrate that it can well describe the friction reduction experienced by melt polymers and the VR effect in these composite systems.

LARGE-SCALE MOLECULAR-DYNAMICS SIMULATION OF 19 BILLION PARTICLES

2004 ◽  
Vol 15 (01) ◽  
pp. 193-201 ◽  
Author(s):  
KAI KADAU ◽  
TIMOTHY C. GERMANN ◽  
PETER S. LOMDAHL
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Huge Number ◽  
Physical Problems ◽  
Efficient Data ◽  
Dynamics Simulations ◽  
Large Scale Simulations ◽  
Efficient Data Analysis

We have performed parallel large-scale molecular-dynamics simulations on the QSC-machine at Los Alamos. The good scalability of the SPaSM code is demonstrated together with its capability of efficient data analysis for enormous system sizes up to 19 000 416 964 particles. Furthermore, we introduce a newly-developed graphics package that renders in a very efficient parallel way a huge number of spheres necessary for the visualization of atomistic simulations. These abilities pave the way for future atomistic large-scale simulations of physical problems with system sizes on the μ-scale.

scholarly journals Negative friction coefficient in microscale graphite/mica layered heterojunctions

2020 ◽  
Vol 6 (16) ◽  
pp. eaaz6787 ◽  
Author(s):  
Bingtong Liu ◽  
Jin Wang ◽  
Shuji Zhao ◽  
Cangyu Qu ◽  
Yuan Liu ◽  
...  
Keyword(s):  
Friction Coefficient ◽  
Normal Load ◽  
Water Film ◽  
Underlying Mechanism ◽  
Positive Dependence ◽  
Asperity Contacts ◽  
Muscovite Mica ◽  
Different Temperatures ◽  
Negative Friction ◽  
Dynamics Simulations

The friction of a solid contact typically shows a positive dependence on normal load according to classic friction laws. A few exceptions were recently observed for nanoscale single-asperity contacts. Here, we report the experimental observation of negative friction coefficient in microscale monocrystalline heterojunctions at different temperatures. The results for the interface between graphite and muscovite mica heterojunction demonstrate a robust negative friction coefficient both in loading and unloading processes. Molecular dynamics simulations reveal that the underlying mechanism is a synergetic and nontrivial redistribution of water molecules at the interface, leading to larger density and more ordered structure of the confined subnanometer-thick water film. Our results are expected to be applicable to other hydrophilic van der Waals heterojunctions.

Comparison Between Atomistic and Continuum-Mechanics Modelling of Grain-Boundary Fracture

1997 ◽  
Vol 492 ◽  
Author(s):  
F. Cleri ◽  
S. R. Phillpot ◽  
D. Wolf
Keyword(s):  
Grain Boundary ◽  
Continuum Mechanics ◽  
Dislocation Nucleation ◽  
Atomistic Simulations ◽  
Interface Plane ◽  
Dislocation Emission ◽  
Mechanics Model ◽  
Symmetric Tilt ◽  
Dynamics Simulations ◽  
Boundary Fracture

ABSTRACTWe use the Peierls-Nabarro continuum mechanics model of dislocation nucleation, modified according to the results of atomistic simulations, to interpret the experimental results of fracture response in symmetric-tilt grain boundaries in Cu. We then directly perform Molecular Dynamics simulations of fracture propagation and dislocation emission from a microcrack placed in the interface plane of the symmetric-tilt (221)(221) grain boundary in fee Cu. Direction-dependent fracture response is observed in agreement with experiments, namely the microcrack advancing by brittle fracture along the [114] direction and being blunted by dislocation emission along the opposite [114] direction. Moreover, we are able to quantify important differences with respect to the continuum model due to the shielding of the stress field at the crack-tip and to the presence of the excess stress at the interface.

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