Related papers: Avalanche-like lithium intercalation and intrapart…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
We study experimentally the relaxation towards mechanical equilibrium of a granular pile which has just experienced an avalanche and discuss it in the more general context of the granular jamming transition. Two coexisting dynamics are…
The critical dynamics of dislocation avalanches in plastic flow is examined using a phase field crystal (PFC) model. In the model, dislocations are naturally created, without any \textit{ad hoc} creation rules, by applying a shearing force…
Defects in the lattice are of primal importance to tune graphene chemical, thermal and electronic properties. Electron-beam irradiation is an easy method to induce defects in graphene following pre-designed patterns, but no systematic study…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
We study the effects of dissipation and time-independent nonequilibrium drive on an open superconducting graphene. In particular, we investigate how dissipation and nonequilibrium effects modify the semi-metal-BCS quantum phase transition…
We analyze the statistics of gaps ($\Delta H$) between successive avalanches in one dimensional random field Ising models (RFIMs) in an external field $H$ at zero temperature. In the first part of the paper we study the nearest-neighbour…
We report arrays of monodisperse water-in-oil microdroplets printed onto a substrate in a form of a compact linear chain -- a 1D-crystal -- pinned at one end. The chain spontaneously collapses under capillary forces via a sequence of…
Quantitative description of charge transport across tunneling and break-junction devices with novel superconductors encounters some problems not present, or not as severe for traditional superconducting materials. In this work, we explain…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Mechanically exfoliated graphene layers deposited on SiO2 substrate were irradiated with Ar+ ions in order to experimentally study the effect of atomic scale defects and disorder on the low-energy electronic structure of graphene. The…
In this paper, we present a high resolution angle resolved photoemission spectroscopy (ARPES) study of the electronic properties of graphite. We found that the nature of the low energy excitations in graphite is particularly sensitive to…
Crystalline plasticity is strongly interlinked with dislocation mechanics and nowadays is relatively well understood. Concepts and physical models of plastic deformation in amorphous materials on the other hand - where the concept of linear…
Recent experiments report the existence of ferromagnetic and superconducting fluctuations in graphite at unexpectedly high temperatures. The interplay of disorder and interactions in a 2D graphene layer is shown to give rise to a rich phase…
Mean-field coupled lattice maps are used to approximate the physics of driven threshold systems with long range interactions. However, they are incapable of modeling specific features of the dynamic instability responsible for generating…
The interplay between different types of disorder and electron-electron interactions in graphene planes is studied by means of Renormalization Group techniques. The low temperature properties of the system are determined by fixed points…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
We perform molecular dynamics simulations of ionic liquids confined between graphene walls under a large variety of conditions (pure ionic liquids, mixtures with water and alcohols, mixtures with lithium salts and defective graphene walls).…
he manifestation of intra-molecular strains in covalent systems is widely known to accelerate chemical reactions and open alternative reaction paths. This process is moderately understood for isolated molecules and uni-molecular processes.…
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…