scholarly journals Large-scale experimental and theoretical study of graphene grain boundary structures

2015 ◽  
Vol 92 (20) ◽  
Author(s):  
Colin Ophus ◽  
Ashivni Shekhawat ◽  
Haider Rasool ◽  
Alex Zettl
Keyword(s):  
Grain Boundary ◽  
Large Scale ◽  
Theoretical Study

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 .

Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study

2006 ◽  
Vol 253 (4) ◽  
pp. 1939-1945 ◽  
Author(s):  
S. Gesari ◽  
B. Irigoyen ◽  
A. Juan
Keyword(s):  
Grain Boundary ◽  
Theoretical Study

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.

APPLICATIONS IN THE ADVANCED TRANSPORTATION SYSTEM AND IMPACT ON SUPERCONDUCTIVITY INDUSTRY OF HTSM

2005 ◽  
Vol 19 (01n03) ◽  
pp. 427-429
Author(s):  
Y. P. ZHANG ◽  
Y. ZHAO
Keyword(s):  
Information Technology ◽  
High Temperature ◽  
Large Scale ◽  
Theoretical Study ◽  
High Temperature Superconductivity ◽  
Transportation System ◽  
The Other ◽  
Development Potential ◽  
Social Demand ◽  
Transportation Technologies

As the information technology grows up and its application penetrates into every area of this world, how to faster and more efficiently transport people and goods is becoming the new social demand, which indicates a new revolution on advanced transportation technology being brewed. High-temperature Superconductivity Maglev (HTSM) is one with the best development potential among most transportation technologies. It could be used in many advanced transportation fields, overcoming the key contradiction and shortcoming of the current transportation patterns such as train, automobile and airplane. On the other hand, HTSM will promote theoretical study and technology exploitation on superconductivity. HTSM's applications in a large scale will bring up profound effect on the forming and development of the superconductivity industry.

scholarly journals The Role of Land–Sea Topography in Blocking Formation in a Block–Eddy Interaction Model

2006 ◽  
Vol 63 (11) ◽  
pp. 3056-3065 ◽  
Author(s):  
Dehai Luo ◽  
Zhe Chen
Keyword(s):  
Large Scale ◽  
Theoretical Study ◽  
Interaction Model ◽  
Synoptic Scale ◽  
Westerly Jet ◽  
Blocking High ◽  
Dipole Component ◽  
Large Scale Land ◽  
Northern And Southern Hemispheres

Abstract This paper is an extension of a theoretical study by Luo on the effect of large-scale land–sea contrast (LSC) topography on the formation of an eddy-driven blocking. It is found that the topography term can be included explicitly in the blocking evolution equation because of the inclusion of the higher-order wave–topography interaction. Although the blocking flow cannot be excited purely by the LSC topography, the LSC topography is found to be capable of enhancing the amplification of the dipole component in a blocking flow associated with upstream synoptic-scale eddies. In this case, a strong omega-type blocking high can be driven by the joint action of synoptic-scale eddies and LSC topography. This seems to provide an explanation of a difference in blocking intensity between the Northern and Southern Hemispheres. The most important finding of this paper is that in the presence of LSC topography the double jets that appear during the onset of an eddy-driven dipole block collapse into a strong single westerly jet that is within the south side of an omega-type blocking high, which is different from the result predicted by the theoretical model proposed in Luo’s previous work.

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
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