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Wengen Ouyang

Publications and source records attributed to Wengen Ouyang.

27 records · Page 2Linked to original sources

Registry dependent potential for interfaces of gold with graphitic systems

We present a semi-anisotropic interfacial potential (SAIP) designed to classically describe the interaction between gold and two-dimensional (2D) carbon allotropes such as graphene, fullerenes, or hydrocarbon molecules. The potential is able to accurately reproduce dispersion corrected density functional theory (DFT+D3) calculations performed over selected configurations: a flat graphene sheet, a benzene molecule, and a C$_{60}$ fullerene, physisorbed on the Au(111) surface. The effects of bending and of hydrogen passivation on the potential terms are discussed. The presented SAIP potential provides a noticeable improvement in the state-of-the-art description of Au-C interfaces. Also, its functional form is suitable to describe the interfacial interaction between other 2D and bulk materials.

cond-mat.mtrl-sci↗

Parity-Dependent Moiré Superlattices in Graphene/h-BN Heterostructures: A Route to Mechanomutable Metamaterials

The superlattice of alternating graphene/h-BN few-layered heterostructures is found to exhibit strong dependence on the parity of the number of layers within the stack. Odd-parity systems show a unique flamingo-like pattern, whereas their even-parity counterparts exhibit regular hexagonal or rectangular superlattices. When the alternating stack consists of seven layers or more, the flamingo pattern becomes favorable, regardless of parity. Notably, the out-of-plane corrugation of the system strongly depends on the shape of the superstructure resulting in significant parity dependence of its mechanical properties. The predicted phenomenon originates in an intricate competition between moiré patterns developing at the interface of consecutive layers. This mechanism is of general nature and is expected to occur in other alternating stacks of closely matched rigid layered materials as demonstrated for homogeneous alternating junctions of twisted graphene and h-BN. Our findings thus allow for the rational design of mechanomutable metamaterials based on Van der Waals heterostructures.

cond-mat.mes-hall↗

Sliding Over Graphene Grain Boundaries: A Step Towards Macroscale Superlubricity

In light of the race towards macroscale superlubricity of graphitic contacts, the effect of grain boundaries on their frictional properties becomes of central importance. Here, we elucidate the unique frictional mechanisms characterizing topological defects along typical grain boundaries that can vary from being nearly flat to highly corrugated, depending on the boundary misfit angle. We find that frictional energy dissipation over grain boundaries can originate from variations of compressibility along the surface, heat produced during defect (un)buckling events, and elastic energy storage in irreversible buckling processes. These may lead to atypical non-monotonic dependence of the averaged friction on the normal load. The knowledge gained in the present study constitutes an important step towards the realization of superlubricity in macroscopic graphitic contacts.

cond-mat.mes-hall↗

Controllable Thermal Conductivity in Twisted Homogeneous Interfaces of Graphene and Hexagonal Boron Nitride

Thermal conductivity of homogeneous twisted stacks of graphite is found to strongly depend on the misfit angle. The underlying mechanism relies on the angle dependence of phonon-phonon couplings across the twisted interface. Excellent agreement between the calculated thermal conductivity of narrow graphitic stacks and corresponding experimental results indicates the validity of the predictions. This is attributed to the accuracy of interlayer interactions descriptions obtained by the dedicated registry-dependent interlayer potential used. Similar results for h-BN stacks indicate overall higher conductivity and reduced misfit angle variation. This opens the way for the design of tunable heterogeneous junctions with controllable heat-transport properties ranging from substrate-isolation to efficient heat evacuation.

cond-mat.mes-hall↗

Load-velocity-temperature relationship in frictional response of microscopic contacts

Frictional properties of interfaces with dynamic chemical bonds have been the subject of intensive experimental investigation and modeling, as it provides important insights into the molecular origin of the empirical rate and state laws, which have been highly successful in describing friction from nano to geophysical scales. Using previously developed theoretical approaches requires time-consuming simulations that are impractical for many realistic tribological systems. To solve this problem and set a framework for understanding microscopic mechanisms of friction at interfaces including multiple microscopic contacts, we developed an analytical approach for description of friction mediated by dynamical formation and rupture of microscopic interfacial contacts, which allows to calculate frictional properties on the time and length scales that are relevant to tribological experimental conditions. The model accounts for the presence of various types of contacts at the frictional interface and predicts novel dependencies of friction on sliding velocity, temperature, and normal load, which are amenable to experimental observations. Our model predicts the velocity-temperature scaling, which relies on the interplay between the effects of shear and temperature on the rupture of interfacial contacts. The proposed scaling can be used to extrapolate the simulation results to a range of very low sliding velocities used in nanoscale friction experiments, which is still unreachable by simulations. For interfaces including two types of interfacial contacts with distinct properties, our model predicts novel double-peaked dependencies of friction on temperature and velocity. Our work provides a promising avenue for the interpretation of the experimental data on friction at interfaces including microscopic contacts and opens new pathways for the rational control of the frictional response.

cond-mat.mes-hall↗

Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects

The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory calculations performed for graphite, hexagonal boron nitride, and their hetero-structures were used to fit the parameters of a classical registry-dependent interlayer potential. Using the latter, we performed extensive equilibrium molecular dynamics simulations and studied the mechanical response of homogeneous and heterogeneous bulk models under hydrostatic pressures up to 30 GPa. Comparison with experimental data demonstrates that the reliability of the many-body dispersion model extends deep into the sub-equilibrium regime. Friction simulations demonstrate the importance of many-body dispersion effects for the accurate description of the tribological properties of layered materials interfaces under high pressure.

cond-mat.mtrl-sci↗

Negative Friction Coefficients in Superlubric Graphite-Hexagonal Boron Nitride Heterojunctions

Negative friction coefficients, where friction is reduced upon increasing normal load, are predicted for superlubric graphite-hexagonal boron nitride heterojunctions. The origin of this counterintuitive behavior lies in the load-induced suppression of the moiré superstructure out-of-plane distortions leading to a less dissipative interfacial dynamics. Thermally induced enhancement of the out-of-plane fluctuations leads to an unusual increase of friction with temperature. The highlighted frictional mechanism is of a general nature and is expected to appear in many layered material heterojunctions.

cond-mat.mes-hall↗

Nanoserpents: Graphene Nanoribbons Motion on Two-Dimensional Hexagonal Materials

We demonstrate snake-like motion of graphene nanoribbons atop graphene and hexagonal boron nitride (h-BN) substrates using fully-atomistic non-equilibrium molecular dynamics simulations. The sliding dynamics of the edge-pulled nanoribbons is found to be determined by the interplay between in-plane ribbon elasticity and interfacial lattice mismatch. This results in an unusual dependence of the friction-force on the ribbon's length, exhibiting an initial linear rise that levels-off above a junction dependent threshold value dictated by the pre-slip stress distribution within the slider. As part of this letter, we present the LAMMPS implementation of the registry-dependent interlayer potentials for graphene, h-BN, and their heterojunctions that were used herein, which provide enhanced performance and accuracy.

cond-mat.mes-hall↗

Static friction boost in edge-driven incommensurate contacts

We present a numerical investigation of the size scaling of static friction in incommensurate two dimensional contacts performed for different lateral loading configurations. Results of model simulations show that both the absolute value of the force $F_s$ and the scaling exponent $γ$ strongly depend on the loading configuration adopted to drive the slider along the substrate. Under edge-loading a sharp increase of static friction is observed above a critical size corresponding to the appearance of a localized commensurate dislocation. Noticeably, the existence of sublinear scaling, which is a fingerprint of superlubricity, does not conflict with the possibility to observe shear-induced localized commensurate regions at the contact interface. Atomistic simulations of gold islands sliding over graphite corroborate these findings suggesting that similar elasticity effects should be at play in real frictional contacts.

cond-mat.mes-hall↗