The Unusual Tribological Properties of Graphene/Antimonene Heterojunctions: A First-Principles Investigation

The extremely low friction between incommensurate two-dimensional (2D) materials has drawn more attention in the recent years. Structural superlubricity is a fascinating tribological phenomenon that is achieved in 2D heterojunctions despite the aligned or misaligned contacts that occur due to the disappearance of the lateral interactions between two incommensurate contacting surfaces. In this study, using the first-principles method, we report the computational realization of structural superlubricity for graphene/antimonene heterojunctions at the nanoscale. The calculated results clearly demonstrate that structural superlubricity between graphene and antimonene monolayers could be achieved under the misaligned contacts. The structural superlubricity is mainly attributed to lower work of separation, which maintains superlow friction coefficients.

First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface

The adhesion properties of the TiAl/TiO2 interface are estimated in dependence on interfacial layer composition and contact configuration using the projector augmented wave method. It is shown that a higher value of the work of separation is obtained at the interface between the Ti-terminated TiAl(110) surface and the TiO2(110)O one than at that with the Al-terminated alloy. An analysis of structural and electronic factors dominating the chemical bonding at the interfaces is carried out. It is shown that low bond densities are responsible for low adhesion at both considered interfaces, which may affect the spallation of oxide scale from the TiAl matrix.

Effects of B on the Segregation Behavior of Mo at the Fe–Cr(111)/Cr2O3(0001) Interface: A First-Principles Study

The addition of B can inhibit the precipitation of σ phases at the grain boundary to improve the hot workability and corrosion resistance for super austenitic stainless steel with high Cr and Mo content. This study focused on the interaction between B and Mo at the Fe–Cr(111)/Cr2O3(0001) interface and its effect on interfacial adhesion by employing the first-principles method, especially the effect of B on the segregation behavior of Mo. The most stable O-terminated Fe/Cr2O3 interface was chosen as the basic configuration. The segregation energy and the work of separation were calculated for the metal/chromia interface with Fe–Cr as the substrate. It has been demonstrated that B can promote the diffusion of Mo atoms into the oxide layer to increase the content of Mo in the passive film. In addition, the interfacial adhesion is higher at the most segregated sites. However, it is more difficult for two or more Mo atoms than a single Mo atom to diffuse into the oxide part with the effect of B, indicating that B can only improve the Mo content of the passive film to a small extent. The electronic properties were also further discussed to analyze the interactions and the binding characters between doped atoms and their surrounding atoms and to explain the underlying reasons for the variation of interfacial adhesion.

Interfacial characterization of functionalized graphene-epoxy composites

The interface of graphene/epoxy was studied using molecular dynamics simulations by calculating the work of separation and traction-separation responses in the normal mode. The influence of functionalization of the graphene layers on the traction-separation behaviour was also examined by grafting hydroxyl, carboxyl, and carbonyl groups. It is shown that the magnitude of the maximum traction is clearly larger for functionalized graphene/epoxy systems as compared to pristine graphene. The work of adhesion also shows a clear difference in the interface behaviour of functionalized graphene/epoxy and pristine/epoxy systems with the presence of functional groups generating higher values of work of separation.

GENERALIZED ARCHARD LAW OF WEAR BASED ON RABINOWICZ CRITERION OF WEAR PARTICLE FORMATION

According to the Archard law of adhesive wear, the wear volume is proportional to the normal force, the sliding distance, and inversely proportional to the hardness of the softer of contact partners. This law does not contain any properties characterizing “adhesion” of materials, e.g. the work of separation, either inside of the material or at the interface. The criterion for formation of wear particles, first formulated by Rabinowicz in 1958, on the contrary, is based on the interplay of elastic energy and work of adhesion and contains as governing parameters the modulus of elasticity, hardness and the work of separation. Following recent advances in understanding and simulation of wear, we discuss the ways how both laws could be melted together to a “generalized” Archard-Rabinowicz law of wear.

Entropy Generation Minimization for Energy-Efficient Desalination

Desalination systems can be conceptualized as power cycles, in which the useful work output is the work of separation of fresh water from saline water. In this framing, thermodynamic analysis provides powerful tools for raising energy efficiency. This paper discusses the use of entropy generation minimization for a spectrum of desalination systems, including those based on reverse osmosis, humidification-dehumidification, membrane distillation, electrodialysis, and forward osmosis. The energy efficiency of desalination is shown to be maximized when entropy generation is minimized. Equipartition of entropy generation is considered and applied to these systems. The mechanisms of entropy generation in these systems are characterized, including the identification of major causes of irreversibility. Methods to limit discarded exergy are also identified. Prospects and technology development needs for further improvement are mentioned briefly.

Understanding the influence of silicone elastomer properties on wedge-shaped microstructured dry adhesives loaded in shear

Anisotropic, gecko-inspired, microstructured adhesives are one of the most promising solutions for many applications in robotics and biomedical applications that require controllable adhesives to grip flat surfaces. In such adhesives, normal adhesion is negligible when loaded solely in the normal direction, but becomes available when the adhesive is loaded in shear first. However, much remains to be learned regarding the friction and failure mechanisms of microstructures loaded in shear. In response, we analysed the load–displacement profiles of wedge-shaped microstructured adhesives comprised of nine different silicone elastomers and their mixtures loaded in shear. The results show that the friction profile depends on at least three factors related to material properties: interfacial adhesion strength in the normal direction (work of separation), elastic modulus and the sample's imperfections (e.g. contamination, misalignment and moulding errors). Moreover, the work of separation influences the maximum friction load such that for materials with the same elastic modulus, the strongest interfacial adhesion yields the lowest friction force. To explain this, we suggest that strongly adhering materials will lead to a macroscopic frictional sliding of the array rather than previously reported stick-slip behaviour.