We report molecular dynamics simulations of structural and mechanical properties of partially unzipped carbon nanotubes. Our results show that in the absence of edge passivation, partially unzipped carbon nanotubes are unstable with rising temperature depending on the geometry of cutting. When the length-to-width ratio of the graphene segment is not sufficiently large, the dangling bonds at the cutting front tend to reconnect to each other and form back to carbon nanotube structure; otherwise the structures roll up at the graphene end due to the competition of bending stiffness between longitudinal direction and transverse direction. When the graphene edges are hydrogen saturated, the self-healing behavior is suppressed. Tensile tests show that partially unzipped carbon nanotubes exhibit brittle fracture behavior, with a Young’s modulus around 700 GPa, which is comparable to that of carbon nanotubes and graphene.

The quest for novel nanomaterials with unusual functionalities continues to be a central challenge to modern nanoscience. Here we report a surprisingly anomalous hardening behavior exhibited by a class of transition-metal monoborides (TMB). Most remarkable is the occurrence of the intrinsic hardness maximum at the valence-electron concentration (VEC) of about 8 electrons per formula unit (e per f.u.); both lower and higher VECs lead to the decrease of hardness, contrasting with the expected positive correlation between hardness and VEC. Such an unexpected phenomenon originates from the presence of two sorts of bands near the Fermi level that respond oppositely to the movement of dislocations within the metal bilayer. Furthermore, we demonstrate that the hardness is closely related to the formation energy for TMB, which justifies the importance of the thermodynamic stability in designing superhard materials. Our findings not only elucidate the unique mechanism responsible for unusual atom-scale hardening but also open a new avenue towards designing novel multifunctional nanomaterials with the coexistence of high hardness and excellent electrical conductivity.

The search for new superhard materials has usually focused on strong covalent solids. It is, however, a huge challenge to design superhard metals because of the low resistance of metallic bonds against the formation and movement of dislocations. Here, we report a microscopic mechanism of enhancing hardness by identifying highly stable thermodynamic phases and strengthening weak slip planes. Using the well-known transition-metal borides as prototypes, we demonstrate that several low borides possess unexpectedly high hardness whereas high borides exhibit an anomalous hardness reduction. Such an unusual phenomenon originates from the peculiar bonding mechanisms in these compounds. Furthermore, the low borides have close compositions, similar structures, and degenerate formation energies. This enables facile synthesis of a multiphase material that includes a large number of interfaces among different borides, and these interfaces form nanoscale interlocks that strongly suppress the glide dislocations within the metal bilayers, thereby drastically enhancing extrinsic hardness and achieving true superhard metals. Therefore, this study not only elucidates the unique mechanism responsible for the anomalous hardening in this class of borides but also offers a valid alchemy to design novel superhard metals with multiple functionalities.

The moiré superlattice structure has become a subject of intense interest due to its unique and intriguing properties. Key to the success of its applications is the precise manipulation of morphologies that determines the ultimate functionalities. To achieve such a goal is, however, very challenging. In this work, we present an approach for tuning moiré superlattices of suspended van der Waals structures through out-of-plane deformation. By studying the influence of out-of-plane deformation on interlayer sliding and atomic reconstruction in bilayer van der Waals structures, it is observed that interlayer sliding can overcome van der Waals potential barriers, resulting in stacking mode variations. Detailed analysis show that contraction and rotation of moiré patterns are induced, and leads to changes in the wavelength of the moiré superlattice. The approach outlined here offers opportunities for controlling and manipulating moiré superlattices.