Junhua Zhao

The mechanical properties of three types of carbon allotropes

The mechanical properties of supergraphene, cyclicgraphene and graphyne are studied using molecular dynamics simulations based on the AIREBO potential. In particular, we present the chirality-dependence of their mechanical properties, including Youngs moduli, shear moduli, Poissons ratios, ultimate strength and ultimate strains. The relationship of their Young moduli, shear moduli and Poisson ratios is in the order of Y(su) (super) < Y(cy) (cyclic) < Y(gy) (graphyne) < Y(ge) (graphene), G(su) < G(cy) < G(gy) < G(ge) and v(su) > v(cy) > v(gy) > v(ge) in corresponding zigzag and armchair sheets, respectively. Their intersheet adhesion energy is obtained as γ(su) = 30, γ(cy) = 99 and γ(gy) = 149 mJ m(-2), which are much lower than that of γ(ge) = 291 mJ m(-2) (the value is in good agreement with the latest experimental result γ(ge) = 310 ± 30 mJ m(-2)). The obtained adhesion energy is accurately characterized by continuum modeling of the van der Waals interactions. Our study is very useful for the future applications of graphene-like materials in nanoelectromechanical systems.

Temperature-dependent mechanical properties of monolayer black phosphorus by molecular dynamics simulations

The temperature-dependent stress-strain relations of monolayer black phosphorus (BP) under biaxial and uniaxial tension as well as shear deformation are investigated using molecular dynamics (MD) simulations. The predicted strength and moduli are in good agreement with the available results from the first-principle method. In particular, the amplitude to wavelength ratio of wrinkles under shear deformation using MD simulations also agrees well with that from the existing theory. This study provides physical insights into the origins of the temperature-dependent mechanical properties of the monolayer BP.

Challenges of the Modeling Methods for Investigating the Interaction between the CNT and the Surrounding Polymer

The interaction between the carbon nanotubes (CNT) and the polymer is a key factor for determining the mechanical, thermal, and electrical properties of the CNT/polymer nanocomposite. However, it is difficult to measure experimentally the interfacial bonding properties between the CNT and the surrounding polymer. Therefore, computational modeling is used to predict the interaction properties. Different scale models, from atomistic to continuum, are critically reviewed addressing the advantages, the disadvantages, and the future challenges. Various methods of improvement for measuring the interaction properties are described. Finally, it is concluded that the semicontinuum modeling may be the best candidate for modeling the interaction between the CNT and the polymer.

A comparative study of two molecular mechanics models based on harmonic potentials

We show that the two molecular mechanics models, the stick-spiral and the beam models, predict considerably different mechanical properties of materials based on energy equivalence. The difference between the two models is independent of the materials since all parameters of the beam model are obtained from the harmonic potentials. We demonstrate this difference for finite width graphene nanoribbons and a single polyethylene chain comparing results of the molecular dynamics (MD) simulations with harmonic potentials and the finite element method with the beam model. We also find that the difference strongly depends on the loading modes, chirality and width of the graphene nanoribbons, and it increases with decreasing width of the nanoribbons under pure bending condition. The maximum difference of the predicted mechanical properties using the two models can exceed 300% in different loading modes. Comparing the two models with the MD results of AIREBO potential, we find that the stick-spiral model overestima...

Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures

We show that the hexagonal structure of single-layer molybdenum disulphide (MoS2), under uniaxial tension along a zigzag direction for large deformations, can transfer to a new quadrilateral structure by molecular dynamics (MD) simulations when the temperature is below 40 K. The new phase remains stable after unloading, even at room temperature. The Youngs modulus of the new phase along the zigzag direction is about 2.5 times higher than that of normal MoS2. Checking against density functional theory calculations shows that the new phase is preserved and displays excellent electrical conductivity. Our results provide physical insights into the origins of the new phase transition of MoS2 at low temperatures.

Interfacial thermal conductance in graphene/black phosphorus heterogeneous structures

Abstract Graphene, as a passivation layer, can be used to protect the black phosphorus (BP) from the chemical reaction with surrounding oxygen and water. However, BP and graphene heterostructures have low efficiency of heat dissipation due to its intrinsic high thermal resistance at the interfaces. The accumulated energy from Joule heat has to be removed efficiently to avoid the malfunction of the devices. Therefore, it is of significance to investigate the interfacial thermal dissipation properties and manipulate the properties by interfacial engineering on demand. In this work, the interfacial thermal conductance between few-layer BP and graphene is studied extensively using molecular dynamics simulations. Two important parameters, Pcr, the critical heat power density of maintaining thermal stability, and Pmax, the maximum heat power density with which the system can be loaded, are identified. Our results show that interfacial thermal conductance can be effectively tuned in a wide range by external strains and interfacial defects. The compressive strain can enhance the interfacial thermal conductance by one order of magnitude, while interface defects give a two-fold increase. These findings could provide guidelines in heat dissipation and interfacial engineering for thermal conductance manipulation of BP-graphene heterostructure-based devices.

Thermomechanical properties dependence on chain length in bulk polyethylene: Coarse-grained molecular dynamics simulations

Mechanical and thermodynamical properties of bulk polyethylene have been scrutinized using coarse-grained (CG) molecular dynamics simulations. Entangled but cross-link-free polymer clusters are generated by the semicrystalline lattice method for a wide range chain length of alkane modeled by CG beads, and tested under compressive and tensile stress with various temperature and strain rates. It has been found that the specific volume and volumetric thermal expansion coefficient decrease with the increase of chain length, where the specific volume is a linear function of the bond number to all bead number ratios, while the thermal expansion coefficient is a linear rational function of the ratio. Glass-transition temperature, however, does not seem to be sensitive to chain length. Yield stress under tension and compression increases with the increase of the bond number to all bead number ratio and strain rate as well as with decreasing temperature. The correlation found between chain length and these physical parameters suggests that the ratio dominates the mechanical properties of the present CG-modeled linear polymer material.

Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations

The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS2) are obtained using molecular dynamics (MD) nanoindentation simulations. The Youngs moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Youngs moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS2. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.

Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from ab initio calculation

The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young’s modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85%±0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene.

Size-dependent elastic properties of crystalline polymers via a molecular mechanics model

An analytical molecular mechanics model is developed to obtain the size-dependent elastic properties of crystalline polyethylene. An effective “stick-spiral” model is adopted in the polymer chain. Explicit equations are derived from the Lennard-Jones potential function for the van der Waals force between any two polymer chains. By using the derived formulas, the nine size-dependent elastic constants are investigated systematically. The present analytical results are in reasonable agreement with those from present united-atom molecular dynamics simulations. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials toward nanoelectromechanical applications.