Related papers: A Model for Grain Boundary Thermodynamics
We present calculations of diffusion coefficients in grain boundaries in Yukawa crystals for astrophysics. Our methods follow from our recent work calculating diffusion coefficients in perfect body-centered cubic crystals. These diffusion…
Despite the exponential growth in computing resources and the availability of a myriad of different theoretical water models, an accurate, yet computationally efficient molecular level description of mesoscopic grain growth remains a grand…
We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…
Sintering is a pivotal technology for processing ceramic and metallic powders into solid objects. A profound understanding of microstructure evolution during sintering is essential for manufacturing products with tailored properties. While…
A numerical investigation of grain-boundary grooving by means of a Level Set method is carried out. An idealized polygranular interconnect which consists of grains separated by parallel grain boundaries aligned normal to the average…
Thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity k of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal…
A continuum model for the phase separation and coarsening, observed in electrostatically driven granular media, is formulated in terms of a Ginzburg-Landau equation subject to conservation of the total number of grains. In the regime of…
Ever since the pioneering study of Spitzer, it has been widely recognized that grains play an important role in the heating and cooling of photo-ionized environments. A detailed code is necessary to model grains in a photo-ionized medium.…
We present a phase field model of solidification which includes the effects of the crystalline orientation in the solid phase. This model describes grain boundaries as well as solid-liquid boundaries within a unified framework. With an…
In this paper we describe a new model for solidification with heat flux using the phase field crystal (PFC) framework. The equations are thermodynamically consistent, in the sense that the time rate of change of the entropy density is…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
Grain boundaries (GBs) govern critical properties of polycrystals. Although significant advancements have been made in characterizing minimum energy GBs, real GBs are seldom found in such states, making it challenging to establish…
Dust grains play a major role in many astrophysical contexts. They affect the chemical, magnetic, dynamical, and optical properties of their environment, from galaxies down to the interstellar medium, star-forming regions, and…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
The interplay between the diffusion-controlled dynamics of a solidification front and the trajectory of a grain boundary groove at the solid-liquid interface is studied by means of thin-sample directional solidification experiments of a…
Many technologically useful materials are polycrystals composed of a myriad of small monocrystalline grains separated by grain boundaries. Dynamics of grain boundaries play a crucial role in determining the grain structure and defining the…
We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…
Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
The microstructure evolution due to thermomechanical treatment of metals can largely be described by viscoplastic deformation, nucleation and grain growth. These processes take place over different length and time scales which present…