The study of grain boundary phase transitions is an emerging field until recently dominated
by experiments. The major bottleneck in the exploration of this phenomenon with atomistic …

The vibrational contributions to the energetics of grain boundary segregation are calculated
for binary Ni polycrystals with solutes of Pd, Pt, Ag, Au and Cu. The computational challenge …

The process of crystallization is often understood in terms of the fundamental microstructural
elements of the crystallite being formed, such as surface orientation or the presence of …

The kinetics of atomic attachments at the liquid/solid interface is one of the foundations of
solidification theory, and to date one of the long-standing questions remains: whether or not …

Atomic-level modeling performed at large scales enables the investigation of mesoscale
materials properties with atom-by-atom resolution. The spatial complexity of such cross …

Atomistic simulations are employed to demonstrate the existence of a well-defined
thermodynamic phase transformation between grain boundary (GB) phases with different …

We analyze the dislocation content of grain boundary (GB) phase junctions, ie, line defects
separating two different GB phases coexisting on the same GB plane. While regular GB …

Molecular dynamics (MD) simulations and thermodynamic analysis are conducted to
investigate size effect on melting point of alumina nanocrystals. Different geometries …

Phase transformation from hexagonal close-packed (HCP) to face-centered cubic (FCC)
does not occur in plastic deformation of pure magnesium. In this work, a reversible HCP→ …

We present a methodology for studying steps at faceted chemically heterogeneous
solid/liquid interfaces, based on equilibrium molecular-dynamics simulations. The …