Related papers: Structural phase transformations in metallic grain…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
Though the electrical responses of the various polymorphs found in ferroelectric polycrystalline thin film HfO$_2$ are now well characterized, little is currently understood of this novel material's grain sub-structure. In particular, the…
Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
The complex arrangements of atoms near grain boundaries are difficult to understand theoretically. We propose a phenomenological (Ginzburg-Landau-like) description of crystalline phases based on symmetries and fairly general stability…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
Solute decoration at grain boundaries (GB) leads to a number of phenomenon such as changes in interface structure,mobility,cohesion etc.Recent experimental investigations on interfacial segregation in steels are based on microstructural…
Design of nuclear materials with high radiation-tolerance has great significance1, especially for the next generation of nuclear energy systems2,3. Response of nano- and poly-crystals to irradiation depends on the radiation temperature,…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…
In this work we derive conditions that predict the existence of two-phase periodic-pattern grain boundary structures that are stable against coarsening. While previous research has established that elastic effects can lead to phase pattern…
The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…
Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…