scholarly journals Friction law for atomic-scale contact assisted by atomistic simulations

2021 ◽  
Author(s):  
Yang Wang ◽  
Jingxiang Xu ◽  
Yusuke Ootani ◽  
Nobuki Ozawa ◽  
Koshi Adachi ◽  
...  
Keyword(s):  
Rough Surface ◽  
Chemical Reactions ◽  
Atomic Scale ◽  
Atomistic Simulations ◽  
Chemical Bonds ◽  
Sliding Velocity ◽  
Continuous Forming ◽  
Friction Law ◽  
Empirical Law ◽  
Practical Design

Abstract Non-empirical law depicting how atomic-scale friction behaves is crucial to facilitate the practical design of tribosystems. However, progress in developing a practically usable friction law has stagnated because atomic-scale friction arises from the continuous forming and rupturing of interfacial chemical bonds and such interfacial chemical reactions are difficult to measure precisely in experiments. Here, we propose a usable friction law for atomic-scale contact by using atomistic simulations to correctly measure the interfacial chemical reactions of a realistic rough surface, and confirm its applicability to predicting how atomic-scale friction varies with temperature, sliding velocity, and load.

scholarly journals Dynamic lattice distortions driven by surface trapping in semiconductor nanocrystals

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Burak Guzelturk ◽  
Benjamin L. Cotts ◽  
Dipti Jasrasaria ◽  
John P. Philbin ◽  
David A. Hanifi ◽  
...  
Keyword(s):  
Photon Energy ◽  
Semiconductor Nanocrystals ◽  
Atomic Scale ◽  
Atomistic Simulations ◽  
Shell System ◽  
Structural Distortions ◽  
Colloidal Semiconductor Nanocrystals ◽  
Femtosecond Electron Diffraction ◽  
Structural Deformations ◽  
Nonradiative Processes

AbstractNonradiative processes limit optoelectronic functionality of nanocrystals and curb their device performance. Nevertheless, the dynamic structural origins of nonradiative relaxations in such materials are not understood. Here, femtosecond electron diffraction measurements corroborated by atomistic simulations uncover transient lattice deformations accompanying radiationless electronic processes in colloidal semiconductor nanocrystals. Investigation of the excitation energy dependence in a core/shell system shows that hot carriers created by a photon energy considerably larger than the bandgap induce structural distortions at nanocrystal surfaces on few picosecond timescales associated with the localization of trapped holes. On the other hand, carriers created by a photon energy close to the bandgap of the core in the same system result in transient lattice heating that occurs on a much longer 200 picosecond timescale, dominated by an Auger heating mechanism. Elucidation of the structural deformations associated with the surface trapping of hot holes provides atomic-scale insights into the mechanisms deteriorating optoelectronic performance and a pathway towards minimizing these losses in nanocrystal devices.

scholarly journals The Principle of Conservation of Structural Aspect: Facilitating Visual Communication and Learning in Organic Chemistry Instruction

2019 ◽  
Author(s):  
john andraos
Keyword(s):  
Organic Chemistry ◽  
Chemical Reactions ◽  
Reaction Mechanisms ◽  
Visual Communication ◽  
Structural Aspect ◽  
Chemical Bonds ◽  
Journal Articles ◽  
Chemistry Instruction ◽  
Individual Reaction ◽  
Training Exercises

<p>An effective pedagogical method is presented for the visual communication of chemical reactions learned in organic chemistry undergraduate courses. The basis for the method is the preservation of the visual aspect of reactant and product structures so that the tracking of cleaved and formed chemical bonds is made self-evident. This consequently leads to improved clarity of presentation and a better understanding and grasp of proposed reaction mechanisms to explain product outcomes. The method is demonstrated for a variety of individual reaction types and synthesis plans. Various visual training exercises are also presented using ChemDraw Ultra 7.0 software and literature table of contents (TOC) graphics appearing in journal articles.</p><br>

scholarly journals Tuning friction to a superlubric state via in-plane straining

2019 ◽  
Vol 116 (49) ◽  
pp. 24452-24456 ◽  
Author(s):  
Shuai Zhang ◽  
Yuan Hou ◽  
Suzhi Li ◽  
Luqi Liu ◽  
Zhong Zhang ◽  
...  
Keyword(s):  
Atomic Scale ◽  
Atomistic Simulations ◽  
Contact Interface ◽  
Frictional Behavior ◽  
Flexible Materials ◽  
On Demand ◽  
Scale Structures ◽  
Unusual Strain ◽  
Strain Dependent ◽  
Additional Channel

Controlling, and in many cases minimizing, friction is a goal that has long been pursued in history. From the classic Amontons–Coulomb law to the recent nanoscale experiments, the steady-state friction is found to be an inherent property of a sliding interface, which typically cannot be altered on demand. In this work, we show that the friction on a graphene sheet can be tuned reversibly by simple mechanical straining. In particular, by applying a tensile strain (up to 0.60%), we are able to achieve a superlubric state (coefficient of friction nearly 0.001) on a suspended graphene. Our atomistic simulations together with atomically resolved friction images reveal that the in-plane strain effectively modulates the flexibility of graphene. Consequently, the local pinning capability of the contact interface is changed, resulting in the unusual strain-dependent frictional behavior. This work demonstrates that the deformability of atomic-scale structures can provide an additional channel of regulating the friction of contact interfaces involving configurationally flexible materials.

The Wear Characteristics of Graphene as an Atomically-Thin Protective Coating

2012 ◽  
Author(s):  
Emil Sandoz-Rosado ◽  
Elon J. Terrell
Keyword(s):  
Protective Coatings ◽  
Solid Lubricants ◽  
Atomistic Simulations ◽  
Great Promise ◽  
Load Carrying Capacity ◽  
Sliding Velocity ◽  
Substrate Rigidity ◽  
Macro Scale ◽  
Load Carrying ◽  
The Impact

Lamellar atomically-thin sheets such as graphene (and its bulk equivalent graphite) and molybdenum disulfide have emerged as excellent solid lubricants at the macro scale and show great promise as protective coatings for nanoscopic applications. In this study, the failure mechanisms of graphene under sliding are examined using atomistic simulations. An atomic tip is slid over a graphene membrane that is adhered to a semi-infinite substrate. The impact of sliding velocity and substrate rigidity on the wear and frictional behavior of graphene is studied. In addition, the interplay of adhesive and abrasive wear on the graphene coating is also examined. The preliminary results indicate that graphene has excellent potential as a nanoscale due to its atomically-thin configuration and high load carrying capacity.

Atomic-Scale Modeling of the Annihilation of Jogged Screw Dislocation Dipoles

1999 ◽  
Vol 578 ◽  
Author(s):  
T. Vegge ◽  
O. B. Pedersen ◽  
T. Leffers ◽  
K. W. Jacobsen
Keyword(s):  
Molecular Dynamics ◽  
Screw Dislocation ◽  
Atomic Scale ◽  
Atomistic Simulations ◽  
Elastic Band ◽  
Screw Dislocations ◽  
Scale Modeling ◽  
Band Method

AbstractUsing atomistic simulations we investigate the annihilation of screw dislocation dipoles in Cu. In particular we determine the influence of jogs on the annihilation barrier for screw dislocation dipoles. The simulations involve energy minimizations, molecular dynamics, and the Nudged Elastic Band method. We find that jogs on screw dislocations substantially reduce the annihilation barrier, hence leading to an increase in the minimum stable dipole height.

Study of Nanocutting Using Atomic Model

2008 ◽  
Vol 33-37 ◽  
pp. 963-968
Author(s):  
Chun Yi Chu ◽  
Chung Ming Tan ◽  
Yung Chuan Chiou
Keyword(s):  
Molecular Dynamics ◽  
Energy Minimization ◽  
Atomic Scale ◽  
Scale Model ◽  
Atomistic Simulations ◽  
Cutting Depth ◽  
Cutting Deformation ◽  
Simulation Results ◽  
Model Approach

The stress induced in a workpiece under nanocutting are analyzed by an atomic-scale model approach that is based on the energy minimization. Certain aspects of the deformation evolution during the process of nanocutting are addressed. This method needs less computational efforts than traditional molecular dynamics (MD) calculations. The simulation results demonstrate that the microscopic cutting deformation mechanism in the nanocutting process can be regarded as the instability of the crystalline structure in our atomistic simulations and the surface quality of the finished workpiece varies with the cutting depth.

scholarly journals Investigation on the impact-contact between droplet and rough surface in mechanical polishing using atomic modeling method

2017 ◽  
Vol 9 (7) ◽  
pp. 168781401771040
Author(s):  
Xuesong Han ◽  
Heming Ding
Keyword(s):  
Rough Surface ◽  
Removal Rate ◽  
Physical Adsorption ◽  
Contact Process ◽  
Abrasive Particle ◽  
Water Layer ◽  
Mechanical Polishing ◽  
Atomic Scale ◽  
Anisotropic Surface ◽  
The Impact

Investigation on the mechanism of impact-contact occurred at multiphase interface is of great importance in technique control of mechanical polishing as it is the basic dynamic process connected with mass transfer and interfacial pressure. Classical continuum mechanics is not fit for study the physical essence of complex dynamic behavior in the impact-spreading at nano length scale because of the small thickness of fluid film and the discrete property of surface morphology. Molecular dynamics method has already been proved to be one of the most efficient toolkit on atomic scale discrete phenomenon and thus being employed in this research to study the complex mechanism of nano-scale impact-spreading. The study shows that the liquid film behaves like a stretched membrane under the unbalanced forces and the real traverse spreading is an anisotropic process resulted by the anisotropic surface structure which also influences the nonuniform distribution of film. The result justifies that boundary lubrication at the interface is resulted by poor spreading behavior on rough surface and will affect the transportation of abrasive particle and materials removal rate. The results also justify that the mechanical similarity can be difficult to hold because of the complexity of surface texture (rough surface) and the different contour profiles resulted by random movement of molecule. Furthermore, energy distribution shows that physical adsorption plays an important role in the impact-contact process which is also justified by the adsorption structure of water. With the increasing of impact velocity, part of outer molecules breaks away the constraints generated by the surface tension and forming a free-state water layer.

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