Related papers: Faster grain-boundary diffusion with a higher acti…
The pursuit for an appropriate universal scaling factor to satisfy the time-temperature superposition principle for grain and grain boundary responses has been explored in the ac conductivity domain for polycrystalline double perovskite…
In the present study, the nuclear quantum effects (NQEs) on proton diffusivity in oxides were evaluated by molecular dynamics (MD) simulations with the quantum thermal bath (QTB) based on the Langevin dynamics. We employed the proton…
The empirical velocity of a reaction-diffusion front, propagating into an unstable state, fluctuates because of the shot noises of the reactions and diffusion. Under certain conditions these fluctuations can be described as a diffusion…
Grain boundary complexions have been observed to affect the mechanical behavior of nanocrystalline metals, improving both strength and ductility. While an explanation for the improved ductility exists, the observed effect on strength…
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,…
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain…
We consider a stochastically perturbed reaction diffusion equation in a bounded interval, with boundary conditions imposing the two stable phases at the endpoints. We investigate the asymptotic behavior of the front separating the two…
We consider the stability of precipitates formed at grain boundaries (GBs) by radiation-induced segregation in dilute alloys subjected to irradiation. The effects of grain size and misorientation of symmetric-tilt GBs are quantified using…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
Coarse graining is an important ingredient in many multi-scale continuum-discrete solvers such as CFD--DEM (computational fluid dynamics--discrete element method) solvers for dense particle-laden flows. Although CFD--DEM solvers have become…
Recent modeling of the warm absorber in active galactic nuclei has proved the usefulness of constant total (gas plus radiation) pressure models, which are highly stratified in temperature and density. We explore the consistency of those…
On the basis of a previous theoretical approach to the plastic flow of highly refined materials, a physical explanation for diffusion bonding is essayed, which yields closed--form equations relating the bonding progress with time,…
Cerium oxide (ceria, CeO2) is one of the most promising mixed ionic and electronic conducting materials. Previous atomistic analysis has covered widely the effects of substitution on oxygen vacancy migration. However, an in-depth analysis…
Percolation in systems made up of randomly placed impermeable grains is often examined in the context of system spanning clusters of connected solids forming above a relatively low critical grain density $\rho_{c1}$ or networks of…
TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy…
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…
We present a general phase-field model for grain-boundary grooving and agglomeration of polycrystalline alloy thin films. In particular, we study the effects of slow-diffusing species on grooving rate. As the groove grows, the slow species…
We establish rigorous lower bounds on the speed of traveling fronts and on the bulk burning rate in reaction-diffusion equation with passive advection. The non-linearity is assumed to be of either KPP or ignition type. We consider two main…
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…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…