Grain boundaries (GBs) are central defects for describing polycrystalline materials, and
playing major role in a wide-range of physical properties of polycrystals. Control over GB …

The structure of metallic glasses (MGs) has been a long-standing mystery. On the one hand,
MGs are amorphous materials with no long-range structural order; on the other hand …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

INTRODUCTION Gradient structures ubiquitously exist in natural materials such as bone,
shells, and trees. Microstructural gradients are increasingly being introduced into a wide …

The atomic cluster expansion is a general polynomial expansion of the atomic energy in
multi-atom basis functions. Here we implement the atomic cluster expansion in the …

Nanograined metals have the merit of high strength, but usually suffer from low work
hardening capacity and poor thermal stability, causing premature failure and limiting their …

Physics-informed neural network architectures have emerged as a powerful tool for
develo** flexible PDE solvers that easily assimilate data. When applied to problems in …

Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct
atomic arrangement compared to the grain interior. While the GB structure has a crucial …

Recent experiments on nanostructured materials, such as nanoparticles, nanowires,
nanotubes, nanopillars, thin films, and nanocrystals have revealed a host of “ultra-strength” …

We introduce a simple local atomic structure optimization algorithm which is significantly
faster than standard implementations of the conjugate gradient method and often …