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We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…
The work intends to extend the moir\'e physics to three dimensions. Three-dimensional moir\'e patterns can be realized in ultracold atomic gases by coupling two spin states in spin-dependent optical lattices with a relative twist, a…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecules, and polymers. These reactions yield well-separated…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Subsurface fluid flow and solute transport are pivotal in addressing pressing energy, environmental, and societal challenges, such as geological CO2 storage. Basaltic rocks have gained prominence as suitable geological substrates for…
Advanced composites are used in a variety of industrial applications and therefore attract much scientific interest. Here we describe the formation of novel carbon-based nanocomposites via incorporation of graphene oxide into the crystal…
We compare the roughness of minimal energy(ME) surfaces and scalar ``quasi-static'' fracture surfaces(SQF). Two dimensional ME and SQF surfaces have the same roughness scaling, w sim L^zeta (L is system size) with zeta = 2/3. The 3-d ME and…
The structural and optical properties of 3 different kinds of GaAs nanowires with 100% zinc-blende structure and with an average of 30% and 70% wurtzite are presented. A variety of shorter and longer segments of zinc-blende or wurtzite…
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…
The cohesion of particles has a significant effect on the properties of small bodies. In this study, we measured in open air, the cohesive forces of tens of micron-sized irregularly shaped meteorite, silica sand, glass powder, and spherical…
A natural embodiment for multifunctional materials combining energy-storing capabilities and structural mechanical properties are layered structures, similar to both laminate structural composites and electrochemical energy storage devices.…
Carbon exhibits both a layered ground state structure that produces two-dimensional (2D) nanosheets and a non-layered diamond structure created under high pressure conditions. Motivated by this metastability relationship, we revisit the…
A description is given of a three-dimensional box-shaped graphene (BSG) nanostructure formed/uncovered by mechanical cleavage of highly oriented pyrolytic graphite (HOPG). The discovered nanostructure is a multilayer system of parallel…
The carbon nanostructures are perspective materials for the future applications. This has two reasons: first, the hexagonal atomic structure which enables a high molecular variability by placing different kinds of the defects and second,…
Diamond to graphite transformation is a complex kinetically driven process which has been studied under various conditions for its fundamental importance. We report the transformation of diamond embedded ceramic matrix composites during…
Magnetic materials and nanostructures based on carbon offer unique opportunities for future technological applications such as spintronics. This article reviews graphene-derived systems in which magnetic correlations emerge as a result of…
We investigate dynamic creation of fractionalized half-quantum vortices in Bose-Einstein condensates of sodium atoms. Our simulations show that both individual half-quantum vortices and vortex lattices can be created in rotating optical…
Tight-binding molecular dynamics simulations shed light into the fracture mechanisms and the ideal strength of tetrahedral amorphous carbon and of nanocomposite carbon containing diamond crystallites, two of the hardest materials. It is…
A trapped 87Rb Bose-Einstein condensate is initially put into a superposition of two internal states. Under the effect of gravity and by means of a second transition, we prepare two vertically displaced condensates in the same internal…