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 …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

Recent developments in density functional theory (DFT) methods applicable to studies of
large periodic systems are outlined. During the past three decades, DFT has become an …

Molecular dynamics (MD) simulations confirm that normal grain boundary (GB) motion must
often be coupled to tangential translation of grains and will then produce shear deformation …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

Conventional models for grain growth are based on the assumption that grain boundary
(GB) velocity is proportional to GB mean curvature. We demonstrate via a series of …

Synchrotron-based high-resolution photoemission and X-ray absorption near-edge
spectroscopy (XANES) have been used to study the interaction of NO2 with polycrystalline …

Molecular simulations using the quasicontinuum method are performed to understand the
mechanical response at the nanoscale of grain boundaries (GBs) under simple shear. The …

The Frank–Bilby equation (FBE) can give many solutions for the dislocation content of a
grain boundary (GB); most of them are considered to have little physical reality except in …

Grain boundary (GB) dynamics are largely controlled by the formation and motion of
disconnections (with step and dislocation characters) along with the GB. The dislocation …