Scientific understanding of any kind of radiation effects starts from the primary damage, ie
the defects that are produced right after an initial atomic displacement event initiated by a …

Materials subjected to high dose irradiation by energetic particles often experience severe
damage in the form of drastic increase of defect density, and significant degradation of their …

Nanostructured materials contain an extremely high density of interfaces. The properties of
these materials when exposed to extreme conditions of radiation dose, stress, deformation …

Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so
simulation methods like density functional theory are routinely used to study their structure …

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

Diffusion in the traditional single-crystalline solids is usually dynamically homogeneous
characterized by a single-value or two characteristic activation energies. However, such a …

Nanocrystalline materials have received great attention due to their potential for improved
functionality and have been proposed for extreme environments where the interfaces are …

The atomic structure of several symmetrical tilt grain boundaries (GBs) in Cu and their
interaction with vacancies and interstitials as well as self-diffusion are studied by molecular …

Direct copper-to-copper (Cu-Cu) bonding is a promising technology for advanced electronic
packaging. Nanocrystalline (NC) Cu receives increasing attention due to its unique ability to …

Diffusion along dislocations, the so-called pipe diffusion (PD), may significantly contribute to
self-diffusion in plastically deformed materials. In this work, we carry out a comprehensive …