Related papers: Point defect avalanches mediate grain boundary dif…
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…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…
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,…
Grain growth in polycrystalline materials can be impeded by grain boundary (GB) stagnation. Using atomistic simulations, we observed that during GB migration, the disruptive jumps of a few GB atoms can disturb the original ordered…
The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
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 kinetics provides effective means to tailor polycrystal…
Interaction of vacancies with grain boundaries (GBs) is involved in many processes occurring in materials, including radiation damage healing, diffusional creep, and solid-state sintering. We analyze a model describing a set of processes…
Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…
To investigate the barrier effect of grain boundaries on the propagation of avalanche-like plasticity at the atomic-scale, we perform three-dimensional molecular dynamics simulations by using simplified polycrystal models including…
The propagation of a heat pulse in a single crystal and across grain boundaries (GBs) is simulated using a concurrent atomistic-continuum method furnished with a coherent phonon pulse model. With a heat pulse constructed based on a…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set…
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 magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
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…
The dynamics of dislocation assemblies in deforming crystals indicate the emergence of collective phenomena, intermittent fluctuations and strain avalanches. In polycrystalline materials, the understanding of plastic deformation mechanisms…