Lichun Bai

Channel morphology effect on water transport through graphene bilayers.

The application of few-layered graphene-derived functional thin films for molecular filtration and separation has recently attracted intensive interests. In practice, the morphology of the nanochannel formed by the graphene (GE) layers is not ideally flat and can be affected by various factors. This work investigates the effect of channel morphology on the water transport behaviors through the GE bilayers via molecular dynamics simulations. The simulation results show that the water flow velocity and transport resistance highly depend on the curvature of the graphene layers, particularly when they are curved in non-synergic patterns. To understand the channel morphology effect, the distributions of water density, dipole moment orientation and hydrogen bonds inside the channel are investigated, and the potential energy surface with different distances to the basal GE layer is analyzed. It shows that the channel morphology significantly changes the distribution of the water molecules and their orientation and interaction inside the channel. The energy barrier for water molecules transport through the channel also significantly depends on the channel morphology.

Nano-friction behavior of phosphorene

Nano-friction of phosphorene plays a significant role in affecting the controllability and efficiency of applying strain engineering to tune its properties. So far, the friction behavior of phosphorene has not been studied. This work studies the friction of single-layer and bilayer phosphorene on an amorphous silicon substrate by sliding a rigid tip. For the single-layer phosphorene, it is found that its friction is highly anisotropic, i.e. the friction is larger along the armchair direction than that along the zigzag direction. Moreover, pre-strain of the phosphorene also exhibits anisotropic effects. The friction increases with the pre-strain along the zigzag direction, but decreases with that along the armchair direction. Furthermore, the strong adhesion between the phosphorene and its substrate increases the friction between the phosphorene and the tip. For bilayer phosphorene, its friction highly depends on its stacking mode, which determines the contact interface with a commensurate or incommensurate pattern. This friction behavior is quite unique and greatly differs from that of graphene and molybdenum disulfide. Detailed analysis reveals that this behavior results from the combination effect of the friction contact area, the potential-energy profile of phosphorene, and its unique elongation.

Friction between silicon and diamond at the nanoscale

This work investigates the nanoscale friction between diamond-structure silicon (Si) and diamond via molecular dynamics simulation. The interaction between the interfaces is considered as strong covalent bonds. The effects of load, sliding velocity, temperature and lattice orientation are investigated. Results show that the friction can be divided into two stages: the static friction and the kinetic friction. During the static friction stage, the load, lattice orientation and temperature dramatically affects the friction by changing the elastic limit of Si. Large elastic deformation is induced in the Si block, which eventually leads to the formation of a thin layer of amorphous Si near the Si-diamond interface and thus the beginning of the kinetic friction stage. During the kinetic friction stage, only temperature and velocity have an effect on the friction. The investigation of the microstructural evolution of Si demonstrated that the kinetic friction can be categorized into two modes (stick-slip and smooth sliding) depending on the temperature of the fracture region.

Elastic moduli of nanocrystalline binary Al alloys with Fe, Co, Ti, Mg and Pb alloying elements

Abstract The paper studies the elastic moduli of nanocrystalline (NC) Al and NC binary Al–X alloys (X is Fe, Co, Ti, Mg or Pb) by using molecular dynamics simulations. X atoms in the alloys are either segregated to grain boundaries (GBs) or distributed randomly as in disordered solid solution. At 0 K, the rigidity of the alloys increases with decrease in atomic radii of the alloying elements. An addition of Fe, Co or Ti to the NC Al leads to increase in the Young’s E and shear μ moduli, while an alloying with Pb decreases them. The elastic moduli of the alloys depend on a distribution of the alloying elements. The alloys with the random distribution of Fe or Ti demonstrate larger E and μ than those for the corresponding alloys with GB segregations, while the rigidity of the Al–Co alloy is higher for the case of the GB segregations. The moduli E and μ for polycrystalline aggregates of Al and Al–X alloys with randomly distributed X atoms are estimated based on the elastic constants of corresponding single-crystals according to the Voigt-Reuss-Hill approximation, which neglects the contribution of GBs to the rigidity. The results show that GBs in NC materials noticeably reduce their rigidity. Furthermore, the temperature dependence of μ for the NC Al–X alloys is analyzed. Only the Al–Co alloy with GB segregations shows the decrease in μ to the lowest extent in the temperature range of 0–600 K in comparison with the NC pure Al.

Lubrication mechanisms of graphene for DLC films scratched by a diamond tip

The lubrication behavior of graphene for diamond-like carbon (DLC) films scratched by a diamond tip is investigated by molecular dynamics (MD) simulations. Graphene can efficiently lubricate the DLC film, and its lubrication performance can be improved by the increase of its layer number but be degraded by its defects and large size. The friction mechanisms of graphene during its lubrication highly depend on normal force, F N. Under a small F N, a superlow friction force, F f, is obtained which represents the super-lubrication of graphene. Under a large F N, the F f increases due to the tribochemical reactions of graphene. Such reactions happen before the rupture of the graphene, which indicates the limitations of the super-lubrication of graphene in realistic situations.

Influence of Third Particle on the Tribological Behaviors of Diamond-like Carbon Films

Tribological mechanisms of diamond-like carbon (DLC) films in a sand-dust environment are commonly unclear due to the complicated three-body abrasion caused by sand particles. This study investigates the three-body abrasion of the DLC film via molecular dynamics simulations. The influence factors such as the load, velocity, shape of the particle and its size are considered. It has been found that the friction and wear of the DLC film are determined by adhesion at a small load but dominated by both adhesion and plowing at a large load. A high velocity can increase the friction of the DLC film but decrease its wear, due to the response of its networks to a high strain rate indicated by such velocity. The shape of the particle highly affects its movement mode and thus changes the friction and wear of the DLC film. It is found that a small-sized particle can increase the friction and wear of the DLC film by enhancing plowing. These unique tribological mechanisms of the DLC film can help to promote its wide applications in a sand-dust environment.