Molecular dynamics simulation is used to study and compare the mechanical properties obtained from compression and tension numerical tests of multilayered graphene with an increased interlayer distance. The multilayer graphene with an interlayer distance two-times larger than in graphite is studied first under biaxial compression and then under uniaxial tension along three different axes. The mechanical properties, e.g., the tensile strength and ductility as well as the deformation characteristics due to graphene layer stacking, are studied. The results show that the mechanical properties along different directions are significantly distinguished. Two competitive mechanisms are found both for the compression and tension of multilayer graphene—the crumpling of graphene layers increases the stresses, while the sliding of graphene layers through the surface-to-surface connection lowers it. Multilayer graphene after biaxial compression can sustain high tensile stresses combined with high plasticity. The main outcome of the study of such complex architecture is an important step towards the design of advanced carbon nanomaterials with improved mechanical properties.

The aluminum–magnesium (Al–Mg) composite materials possess a large potential value in practical application due to their excellent properties. Molecular dynamics with the embedded atom method potentials is applied to study Al–Mg interface bonding during deformation-temperature treatment. The study of fabrication techniques to obtain composites with improved mechanical properties, and dynamics and kinetics of atom mixture are of high importance. The loading scheme used in the present work is the simplification of the scenario, experimentally observed previously to obtain Al–Cu and Al–Nb composites. It is shown that shear strain has a crucial role in the mixture process. The results indicated that the symmetrical atomic movement occurred in the Mg–Al interface during deformation. Tensile tests showed that fracture occurred in the Mg part of the final composite sample, which means that the interlayer region where the mixing of Mg, and Al atoms observed is much stronger than the pure Mg part.

Crumpled graphene fiber is a promising structure to be a graphene precursor to enhance the production and mechanical properties of various carbon fibers. The primary goal of the present work is to study the crumpled graphene of different morphologies using molecular dynamics simulations to find the effect of the structural peculiarities on the mechanical properties, such as the tensile strength, elastic modulus, and deformation characteristics. Mono- and poly-disperse structures are considered under uniaxial tension along two different axes. As it is found, both structures are isotropic and stress–strain curves for tension along different directions are very similar. Young’s modulus of crumpled graphene is close, about 50 and 80 GPa; however, the strength of the polydisperse structure is bigger at the elastic regime. While a monodisperse structure can in-elastically deform until high tensile strength of 90 GPa, structure analysis showed that polydisperse crumpled graphene fiber pores appeared two times faster than the monodisperse ones.

Aluminium-copper (Al–Cu) compounds are one of the most-studied precipitation-strengthened alloy systems. Mechanical properties of Cu-Al systems considerably dependent on the phase composition. Excellent properties primarily depend on the intrinsic microstructures formed during processing stages, particularly the precipitated phases or the so-called intermetallics, along with various defects and impurity segregation, have important influences on the composite strength. Study of fabrication techniques to obtain composites with improved mechanical properties, careful investigation of phase composition, dynamics and kinetics are of high importance. Molecular dynamics simulation is used to study on the atomistic level the process of formation of Al/Cu composite from two initially separated crystals by severe plastic deformation. The proposed model is the simplification of scenario, experimentally observed previously. However, even in such a simple model, understanding of the mechanisms underlying in the process of composite formation can be obtained.

Composites with an aluminum matrix are relevant materials for research, since they are superior to conventional materials in their mechanical characteristics and can be used in various industries. In this work, the method of molecular dynamics is used to study the interdiffusion at an Al/Cu mixing interface under compression combined with the shear deformation. Molecular dynamics tensile tests of the obtained composite have been performed after combined compression to different strains. The deformation scheme used in this work is a simplified scenario that was previously experimentally performed to obtain Al/Cu composites. It has been shown that compression combined with the shear deformation is an effective way to obtain a composite structure. It has been found that under deformation Cu atoms more easily diffuse into an Al block than Al atoms diffuse into a Cu block. Tensile tests performed after the combined compression show that fracturing occurs in the aluminum part of the composite; therefore, the Al/Cu mixing interface is stronger than the pure aluminum part.