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Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…

Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…

The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…

Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling…

Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…

Here a semi-implicit formulation of the gradient augmented level set method is presented. By tracking both the level set and it's gradient accurate subgrid information is provided,leading to highly accurate descriptions of a moving…

We develop multilevel methods for interface-driven multiphysics problems that can be coupled across dimensions and where complexity and strength of the interface coupling deteriorates the performance of standard methods. We focus on solvers…

In this study, sub-angstrom spatial resolution is achieved in mapping and spectroscopy of atoms and bonds within polygonal grain boundaries (GBs) of graphite using Scanning Tunneling Microscopy (STM). Robust van Hove singularities (VHS) are…

We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…

We consider an explicitly solvable model (formulated in the Riemannian geometry terms) for a stationary wave process in a specific thin domain with the Dirichlet boundary conditions on the boundary of the domain. The transition from the…

Previous research focused on two different mechanisms of microstructure stabilization in alloys: thermodynamic stabilization by reducing the grain boundary (GB) free energy and kinetic stabilization by suppressing the GB mobility by solute…

We formalize the derivation of a generalized coarse-graining $n$-resolved master equation by introducing a virtual detector counting the number of transferred charges in single-electron transport. Our approach enables the convenient…

Grain-boundary-limited charge transport remains a key bottleneck in polycrystalline thermoelectric materials, where reduced carrier mobility degrades electrical conductivity and suppresses the power factor. Here we present a semi-empirical…

This paper proposes an elastic-gap free strain gradient crystal plasticity model that addresses dissipation caused by plastic slip gradient and grain boundary (GB) Burger tensor. The model involves splitting plastic slip gradient and GB…

We develop numerical methods to simulate the fluid-mechanical erosion of many bodies in two-dimensional Stokes flow. The broad aim is to simulate the erosion of a porous medium (e.g. groundwater flow) with grain-scale resolution. Our fluid…

We construct a description of Ion Temperature Gradient (ITG) driven localised linear modes which retains both wave-particle and magnetic drift resonant effects while capturing the field-line dependence of the electrostatic potential. We…

Modern supervised learning techniques, particularly those using deep nets, involve fitting high dimensional labelled data sets with functions containing very large numbers of parameters. Much of this work is empirical. Interesting phenomena…

We investigate the phenomenon of grokking -- delayed generalization accompanied by non-monotonic test loss behavior -- in a simple binary logistic classification task, for which "memorizing" and "generalizing" solutions can be strictly…

We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…