arXiv subjects

Zhiping Xu

Publications and source records attributed to Zhiping Xu.

At least 37 records · Page 2Linked to original sources

arXiv2023

Non-Equilibrium Nature of Fracture Determines the Crack Paths

A high-fidelity neural network-based force field, NN-F$^{3}$, is developed to cover the strain states up to material failure and the non-equilibrium, intermediate nature of fracture. Simulations of fracture in 2D crystals using NN-F$^{3}$ reveal spatial complexities from lattice-scale kinks to sample-scale patterns. We find that the fracture resistance cannot be quantified by the energy densities of relaxed edges as in the literature. Instead, the fracture patterns, critical stress intensity factors at the kinks, and energy densities of edges in the intermediate, unrelaxed states offer reasonable measures for the fracture toughness and its anisotropy.

cond-mat.mtrl-sci↗

arXiv2020

Superlubric Schottky Generator in Microscale with High Current Density and Ultralong Life

Miniaturized or even microscale generators that could effectively and persistently converse weak and random mechanical energy from environments into electricity promise huge applications in the internet of things, sensor networks, big data, personal health systems, artificial intelligence, etc. However, such generators haven't appeared yet because either the current density, or persistence, or both of all reported attempts were too low to real applications. Here, we demonstrate a superlubric Schottky generator (SLSG) in microscale such that the sliding contact between a microsized graphite flake and an n-type silicon is in a structural superlubric state, namely a ultralow friction and wearless state. This SLSG generates a stable electrical current at a high density (~119 Am-2) for at least 5,000 cycles. Since no current decay and wear were observed during the entire experiment, we believe that the real persistence of the SLSG should be enduring or substantively unlimited. In addition, the observed results exclude the mechanism of friction excitation in our Schottky generator, and provide the first experimental support of the conjectured mechanism of depletion layer establishment and destruction (DLED). Furthermore, we demonstrate a physical process of the DLED mechanism by the use of a quasi-static semiconductor finite element simulation. Our work may guide and accelerate future SLSGs into real applications.

physics.app-ph↗

arXiv2019

Two-dimensional modeling of the self-limiting oxidation in silicon and tungsten nanowires

Self-limiting oxidation of nanowires has been previously described as a reaction- or diffusion-controlled process. In this letter, the concept of finite reactive region is introduced into a diffusion-controlled model, based upon which a two-dimensional cylindrical kinetics model is developed for the oxidation of silicon nanowires and is extended for tungsten. In the model, diffusivity is affected by the expansive oxidation reaction induced stress. The dependency of the oxidation upon curvature and temperature is modeled. Good agreement between the model predictions and available experimental data is obtained. The developed model serves to quantify the oxidation in two-dimensional nanostructures and is expected to facilitate their fabrication via thermal oxidation techniques. https://doi.org/10.1016/j.taml.2016.08.002

cond-mat.mtrl-sci↗

arXiv2019

Voltage gated inter-cation selective ion channels from graphene nanopores

With the ability to selectively control ionic flux, biological protein ion channels perform a fundamental role in many physiological processes. For practical applications that require the functionality of a biological ion channel, graphene provides a promising solid-state alternative, due to its atomic thinness and mechanical strength. Here, we demonstrate that nanopores introduced into graphene membranes, as large as 50 nm in diameter, exhibit inter-cation selectivity with a ~20x preference for K+ over divalent cations and can be modulated by an applied gate voltage. Liquid atomic force microscopy of the graphene devices reveals surface nanobubbles near the pore to be responsible for the observed selective behavior. Molecular dynamics simulations indicate that translocation of ions across the pore likely occurs via a thin water layer at the edge of the pore and the nanobubble. Our results demonstrate a significant improvement in the inter-cation selectivity displayed by a solid-state nanopore device and by utilizing the pores in a de-wetted state, offers an approach to fabricating selective graphene membranes that does not rely on the fabrication of sub-nm pores.

cond-mat.mes-hall↗

arXiv2018

Pattern Evolution Characterizes the Mechanism and Efficiency of CVD Graphene Growth

Growing large-area single-crystal monolayers is the holy grail of graphene synthesis. In this work, the efficiency of graphene growth and the quality of their continuous films are explored through the time evolution of individual domains and their surface coverage on the substrate. Our phase-field modeling results and experimental characterization clearly demonstrate the critical roles of the deposition flux, edge-reaction kinetics and the surface diffusion of active carbon sources in modulating the pattern evolution and rate of growth. The contrast in edge-kinetics-limited and surface-diffusion-limited regimes is remarkable, which can be characterized by the evolution of domain patterns and considered as an indicator of the growth regime. Common features exist in these two regimes, showing that the growth rate scales with time as t2 in the early stage of growth and is regime-independent, which is explained by the coarsen profiles of carbon concentration for both the compact and dendritic domains. The rate decays rapidly in the final stage of growth due to the competition between neighboring domains on the limited carbon sources diffusing on the substrate, which is highly regime-sensitive and extremely low in the surface-diffusion-limited regime with narrow gaps between the domains to be filled. Based on these findings, synthesis strategies to improve the growth efficiency and film quality are discussed.

cond-mat.mtrl-sci↗

arXiv2016

Water under the Cover: Structures and Thermodynamics of Water Encapsulated by Graphene

Understanding the phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine the structures and thermodynamics of water encapsulated under a graphene cover. We find layered water structures up to ~1000 molecules, which is stabilized by the spatial confinement and pressure induced by the adhesion between graphene cover and substrate. For monolayer encapsulations, we identify both crystalline lattices and defects. Free energy analysis shows that these low- entropy orders are compensated by high formation energies. There exists an order- disorder transition for this condensed phase at ~480-490 K, with a sharp reduction in the number of hydrogen bonds and increase in the entropy. These findings offer fundamental understandings of the encapsulated water, and provide guidance for practical applications with its presence, for example, in the design of nanoelectronic devices.

cond-mat.stat-mech↗

arXiv2016

Fabricating Highly Ordered Nanofiber Assemblies by Controlled Shear Flow and Solvent Evaporation

Fabrication of highly ordered and dense nanofibers assemblies is of key importance in designing high-performance and multi-functional materials. In this work, we design an experimental approach in silico, combining shear flow and solvent evaporation to establish nanofiber alignment and densification of the assemblies. We demonstrate the feasibility of this approach by performing dissipative particle dynamics simulations, where the hydrodynamic and thermal fluctuation effects are fully modeled. We find that the microstructural order of assembled nanofibers can be established within a specific range of the Peclet number and evaporation flux. The underlying mechanism is elucidated by considering the competition between hydrodynamic coupling and fluctuating dynamics of nanofibers. Based on these understandings, we outline a practical setup to fabricate highly ordered and dense nanofiber assemblies.

cond-mat.mtrl-sci↗

arXiv2015

Predicting the Lifetime of Superlubricity

The concept of superlubricity has recently called upon notable interest after the demonstration of ultralow friction between atomistically smooth surfaces in layered materials. However, the energy dissipation process conditioning the sustainability of superlubric state has not yet been well understood. In this work, we address this issue by performing dynamic simulations based both on full-atom and reduced Frenkel-Kontorova models. We find that the center-of-mass momentum autocorrelation of a sliding object can be used as an indicator of the state of superlubricity. Beyond a critical value of it, the sliding motion experiences catastrophic breakdown with a dramatically high rate of energy dissipation, caused by the inter-vibrational-mode coupling. By tracking this warning signal, one can extract heat from modes other than the translation to avoid the catastrophe and extend the lifetime of superlubricity. This concept is demonstrated in double-walled carbon nanotubes based nanomechanical devices with indicator-based feedback design implemented.

cond-mat.stat-mech↗

arXiv2015

Mechanistic Transition from Phonon Propagation to Thermal Hopping in Two-Dimensional Solids

Thermal transport in solids changes its nature from phonon propagation that suffers from perturbative scattering to thermally activated hops between localized vibrational modes as the level of disorder increases. Models have been proposed to understand these two distinct extremes that predict opposite temperature dependence of the thermal conductivity, but not for the transition or the intermediate regime. Here we explore thermal transport in two-dimensional crystalline and amorphous silica with varying levels of disorder, α, by performing atomistic simulations as well as analysis based on the kinetic and Allen-Feldman theories. We demonstrate the crossover between the crystalline and amorphous regimes at α ~ 0.3, which can be identified by a turnover of the temperature dependence in thermal conductivity, and explained by the dominance of thermal hopping processes. The determination of this critical disorder level is also validated by the analysis of the participation ratio of localized vibrational modes, and the spatial localization of heat flux. These factors can serve as key indicators in characterizing the transition in heat transport mechanisms.

cond-mat.mtrl-sci↗

arXiv2015

Geometrical Effect Explains Graphene Membrane Stiffening at Finite Vacancy Concentrations

The presence of defects such as vacancies in solids has prominent effects on their mechanical properties. It not only modifies the stiffness and strength of materials, but also changes their morphologies. The latter effect is extremely significant for low- dimensional materials such as graphene. We show in this work that graphene swells while point defects such as vacancies are created at finite concentrations. The distorted geometry resulted from this areal expansion, in combination with the in-plane softening effect, predicts an unusual defect concentration dependence of stiffness measured for supported graphene membrane in nanoindentation tests, which explains the defect- induced stiffening phenomenon reported recently. The mechanism is elucidated through an analytical membrane model as well as numerical simulations at atomistic and continuum levels. In addition to elucidate the counter-intuitive observations in experiments and computer simulations, our findings also highlight the role of defect- modulated morphology engineering that can be quite effective in designing nanoscale material and structural applications.

cond-mat.mes-hall↗

arXiv2015

Structure Evolution of Graphene Oxide during Thermally Driven Phase Transformation: Is the Oxygen Content Really Preserved?

A mild annealing procedure was recently proposed for the scalable enhancement of graphene oxide (GO) properties with the oxygen content preserved, which was demonstrated to be attributed to the thermally driven phase separation. In this work, the structure evolution of GO with mild annealing is closely investigated. It reveals that in addition to phase separation, the transformation of oxygen functionalities also occurs, which leads to the slight reduction of GO membranes and furthers the enhancement of GO properties. These results are further supported by the density functional theory based calculations. The results also show that the amount of chemically bonded oxygen atoms on graphene decreases gradually and we propose that the strongly physisorbed oxygen species constrained in the holes and vacancies on GO lattice might be responsible for the preserved oxygen content during the mild annealing procedure. The present experimental results and calculations indicate that both the diffusion and transformation of oxygen functional groups might play important roles in the scalable enhancement of GO properties.

physics.chem-ph↗

arXiv2014

Mechanotunable monatomic metal structures at graphene edges

Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that cohesion between metal atoms, as well as electronic coupling between metal atoms and graphene edges offer remarkable structural stability of the hybrid. We find that the outstanding mechanical properties of graphene allow tunable properties of the metal monatomic structures by straining the structure. The concept is extended to metal rings and helices that form at open ends of carbon nanotubes and edges of twisted graphene ribbons. These findings demostrate the role of graphene edges as an efficient one-dimensional template for low-dimensional metal structures that are mechanotunable.

cond-mat.mes-hall↗

arXiv2014

Role of defects and geometry in the strength of polycrystalline graphene

Defects in solid commonly limit mechanical performance of the material. However, recent measurements reported that the extraordinarily high strength of graphene is almost retained with the presence of grain boundaries. We clarify in this work that lattice defects in the grain boundaries and distorted geometry thus induced define the mechanical properties characterized under specific loading conditions. Atomistic simulations and theoretical analysis show that tensile tests measure in-plane strength that is governed by defect-induced stress buildup, while nanoindentation probes local strength under the indenter tip and bears additional geometrical effects from warping. These findings elucidate the failure mechanisms of graphene under realistic loading conditions and assess the feasibility of abovementioned techniques in quantifying the strength of graphene, and suggest that mechanical properties of low-dimensional materials could be tuned by implanting defects and geometrical distortion they leads to.

cond-mat.mes-hall↗

arXiv2014

Selective molecular capture mechanism in carbon nanotube networks

Recent air pollution issues have raised significant attention to develop efficient air filters, and one of the most promising candidates is that enabled by nanofibers. We explore here selective molecular capture mechanism for volatile organic compounds in carbon nanotube networks by performing atomistic simulations. The results are discussed with respect to the two key parameters that define the performance of nanofiltration, i.e. the capture efficiency and flow resistance, which validate the advantage of carbon nanotube networks with high surface-to-volume ratio and atomistically smooth surfaces. We also reveal the important roles of interfacial adhesion and diffusion that govern selective gas transport through the network.

cond-mat.mes-hall↗

arXiv2014

Understanding water permeation in graphene oxide membranes

Water transport through graphene-derived membranes has gained much interest recently due to its promising potential in filtration and separation applications. In this work, we explore water permeation in graphene oxide membranes using atomistic simulations, by considering flow through interlayer gallery, expanded pores such as wrinkles of interedge spaces, and pores within the sheet. We find that although flow enhancement can be established by nanoconfinement, fast water transport through pristine graphene channels is prohibited by a prominent side-pinning effect from capillaries formed between oxidized regions. We then discuss flow enhancement in situations according to several recent experiments. These understandings are finally integrated into a complete picture to understand water permeation through the layer-by-layer and porous microstructure and could guide rational design of functional membranes for energy and environmental applications.

cond-mat.mes-hall↗

arXiv2014

Site-Percolation Threshold of Carbon Nanotube Fibers: Fast Inspection of Percolation with Markov Stochastic Theory

We present a site-percolation model based on a modified FCC lattice, as well as an efficient algorithm of inspecting percolation which takes advantage of the Markov stochastic theory, in order to study the percolation threshold of carbon nanotube (CNT) fibers. Our Markov-chain based algorithm carries out the inspection of percolation by performing repeated sparse matrix-vector multiplications, which allows parallelized computation to accelerate the inspection for a given configuration. With this approach, we determine that the site-percolation transition of CNT fibers occurs at p_c =0.1533+-0.0013, and analyze the dependence of the effective percolation threshold (corresponding to 0.5 percolation probability) on the length and the aspect ratio of a CNT fiber on a finite-size-scaling basis. We also discuss the aspect ratio dependence of percolation probability with various values of p (not restricted to p_c).

cond-mat.stat-mech↗

arXiv2013

Enhancing Graphene-derived Materials through Multimodal and Self-healable Interfaces

Recent studies have shown that graphene-derived materials not only feature outstandingly multifunctional properties, but also act as model materials to implant nanoscale structural engineering insights into their macroscopic performance optimization. Functionalizing the interfaces between graphene sheets by interlayer crosslinks has been proven to be an effective route to tune the mechanical properties. Here we explore the graphene-derived material with a layer-by-layer structure and multiple crosslinking mechanisms. The effects of multimodal and self-healable crosslinks are assessed in terms of interlayer loading transfer capability. The results show that the brick-and-motar hierarchy and synergetic effects from different crosslinks enable synergetic enhancement in the strength and toughness. The findings here could shed light on the development of high-performance paper-, fiber- or film-like macroscopic materials from monolayer nanosheets with nanoengineerable interfaces.

cond-mat.mtrl-sci↗

arXiv2013

Breakdown of Fast Water Transport in Graphene Oxides

Fast slip flow was reported for water inside the interlayer gallery between graphene layers or carbon nanotubes. We report here that this flow rate enhancement (over two orders) breaks down with the presence of chemical functionalization and relaxation of the nanoconfinement in graphene oxides. Molecular dynamics simulation results show that hydrodynamics applies in this circumstance, even at length scales down to nanometers. However, corrections on the slip boundary condition and viscosity of nanoconfined flow must be included to make quantitative predictions. These results were discussed with structural characteristics of the liquid water and hydrogen bond networks.

cond-mat.mes-hall↗