We review how phase-field models contributed to the understanding of various aspects of
crystal nucleation, including homogeneous and heterogeneous processes, and their role in …

Comprehensive investigations of crystalline systems often require methods bridging
atomistic and continuum scales. In this context, coarse-grained mesoscale approaches are …

Graphics processing units have been extensively used to accelerate classical molecular
dynamics simulations. However, there is much less progress on the acceleration of force …

The aim of this article was to study the effect of oxide functionalisation on the fracture
toughness of bicrystalline graphene. Molecular dynamics based simulations in conjunction …

The electronic structure of rare earths is an important topic (covered in chapter 8), and the
4felectron configuration determines their properties, including magnetic and optical …

The phase-field crystal model in an amplitude equation approximation is shown to provide
an accurate description of the deformation field in defected crystalline structures, as well as …

We study heat transport across individual grain boundaries in suspended monolayer
graphene using extensive classical molecular dynamics (MD) simulations. We construct …

We derive a phase field crystal model that couples the diffusive evolution of a microscopic
structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the …

Understanding and controlling the properties and dynamics of topological defects is a
lasting challenge in the study of two-dimensional materials, and is crucial to achieve high …

Machine learning has become an excellent tool for scientists and engineers to predict,
design, and fabricate next-generation material. Here, we report the thermal conductivity and …