Stacking a ferroelectric: Properties of layered van der Waals structures can depend sensitively on the stacking arrangement of constituent layers. This phenomenon has been exploited to engineer superconducting, correlated insulator, and magnetic states. Two groups now show that ferroelectricity can also be engineered through stacking: Parallel-stacked bilayers of hexagonal boron nitride exhibit ferroelectric switching even though the bulk material is not ferroelectric (see the Perspective by Tsymbal). To explore these phenomena, Yasuda et al. used transport measurements, whereas Vizner Stern et al. focused on atomic force microscopy. Science , abd3230 and abe8177, this issue p. 1458 and p. 1462 ; see also abi7296, p. 1389

Water-based lubricants provide lubrication of rubbing surfaces in many technical, biological, and physiological applications. The structure of hydrated ion layers adsorbed on solid surfaces that determine the lubricating properties of aqueous lubricants is thought to be invariable in hydration lubrication. However, we prove that the ion surface coverage dictates the roughness of the hydration layer and its lubricating properties, especially under subnanometer confinement. We characterize different hydration layer structures on surfaces lubricated by aqueous trivalent electrolytes. Two superlubrication regimes are observed with friction coefficients of 10 ⁻⁴ and 10 ⁻³ , depending on the structure and thickness of the hydration layer. Each regime exhibits a distinct energy dissipation pathway and a different dependence to the hydration layer structure. Our analysis supports the idea of an intimate relationship between the dynamic structure of a boundary lubricant film and its tribological properties and offers a framework to study such relationship at the molecular level.

Structural superlubricity, a nearly frictionless state between two contact solid surfaces, has attracted rapidly increasing attention during the past few years. Yet a key problem that limits its promising applications is the high anisotropy of friction which always leads to its failure. Here we study the friction of a graphene flake sliding on top of a graphene substrate using molecular dynamics simulation. The results show that by applying strain on the substrate, biaxial stretching is better than uniaxial stretching in terms of reducing interlayer friction. Importantly, we find that robust superlubricity can be achieved via both biaxial and uniaxial stretching, namely for stretching above a critical strain which has been achieved experimentally, the friction is no longer dependent on the relative orientation mainly due to the complete lattice mismatch. The underlying mechanism is revealed to be the Moiré pattern formed. These findings provide a viable approach for the realization of robust superlubricity through strain engineering.

Reactive magnesium oxide (MgO)-based cement (RMC) can play a key role in carbon capture processes. However, knowledge on the driving forces that control the degree of carbonation and hydration and rate of reactions in this system remains limited. In this work, density functional theory-based simulations are used to investigate the physical nature of the reactions taking place during the fabrication of RMCs under ambient conditions. Parametric indicators such as adsorption energies, charge transfer, electron localization function, adsorption/dissociation energy barriers, and the mechanisms of interaction of H₂O and CO₂ molecules with MgO and brucite (Mg(OH)₂) clusters are considered. The following hydration and carbonation interactions relevant to RMCs are evaluated: (i) carbonation of MgO, (ii) hydration of MgO, carbonation of hydrated MgO, (iii) carbonation of Mg(OH)₂, (iv) hydration of Mg(OH)₂, and (v) hydration of carbonated Mg(OH)₂. A comparison of the energy barriers and reaction pathways of these mechanisms shows that the carbonation of MgO is hindered by the presence of H₂O molecules, while the carbonation of Mg(OH)₂ is hindered by the formation of initial carbonate and hydrate layers as well as presence of excessed H₂O molecules. To compare these finding to bulk mineral surfaces, the interactions of the CO₂ and H₂O molecules with the MgO(001) and Mg(OH)₂ (001) surfaces are studied. Therefore, this work presents deep insights into the physical nature of the reactions and the mechanisms involved in hydrated magnesium carbonates production that can be beneficial for its development.