Related papers: Point defect avalanches mediate grain boundary dif…
Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene…
We analyse the impact of temperature on the diffusion coefficient of an inertial Brownian particle moving in a symmetric periodic potential and driven by a symmetric time-periodic force. Recent studies have revealed the low friction regime…
Bulk-boundary correspondence is the emergence of features at the boundary of a material that are dependent on and yet distinct from the properties of the bulk of the material. The diverse applications of this idea in topological insulators…
Disconnections, long recognized as the key mediators of grain boundary (GB) kinetics in polycrystalline materials, have traditionally been understood to nucleate through thermal or mechanical activation. In this work, using atomistic…
We present the results of molecular dynamics modeling on the structural properties of grain boundaries (GB) in thin polycrystalline films. The transition from crystalline boundaries with low mismatch angle to amorphous boundaries is…
We consider a generic system operating under non-equilibrium conditions. Explicitly, we consider an inertial classical Brownian particle dwelling a periodic structure with a spatially broken reflection symmetry. The particle is coupled to a…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Previous studies demonstrate that grain-boundary sliding could accelerate creep rate and give rise to large internal stresses that can lead to damage development, e.g. formation of wedge cracks. The present study provides more insight into…
The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <100> and <110> aluminum STGBs. In simulations with a crack at…
Avalanches of grain displacements can be generated by creating local voids within the interior of a granular material at rest in a bin. Modeling such a two-dimensional granular system by a collection of mono-disperse discs, the system on…
Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the…
Geometric phases in particle diffusion systems, an intriguing aspect enlightened from thermal systems, offer a different understanding beyond traditional Brownian motion and Fick's laws. This concept introduces a phase factor with…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…
Diffusive transport of particles or, more generally, small objects is a ubiquitous feature of physical and chemical reaction systems. In configurations containing confining walls or constrictions transport is controlled both by the…
Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and…
The effect of grain boundary (GB) structure, size and shape on thermal conductivity of polycrystalline graphene is studied in the framework of the deformation potential approach. Precise analytical expressions for the phonon mean free path…
We discuss a new phenomenon of turbulent thermal diffusion associated with turbulent transport of aerosols in the atmosphere and in laboratory experiments. The essence of this phenomenon is the appearance of a nondiffusive mean flux of…
We present several numerical results on granular mixtures. In particular, we examine the efficiency of diffusion as a mixing mechanism in these systems. The collisions are inelastic and to compensate the energy loss, we thermalize the…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
The structure and evolution of grain boundaries underlies the nature of polycrystalline materials. Here we describe an experimental apparatus and light reflection technique for measuring disorder at grain boundaries in optically clear…