Related papers: On modeling global grain boundary energy functions
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
Density profiles are investigated arising in a critical Ising model in two dimensions which is confined to a rectangular domain with uniform or mixed boundary conditions and arbitrary aspect ratio. For the cases in which the two vertical…
It is shown that mechanical alignment of grains can be efficient for grains rotating suprathermally, i.e. with kinetic energy substantially exceeding $k$ (the Boltzmann constant) over any temperature in the system. The paper studies…
In this paper, we study the {\L}ojasiewicz-Simon gradient inequality for the mathematical model of grain boundary motion. We first derive a curve shortening equation with time-dependent mobility, which guarantees the energy dissipation law…
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…
We examine the interaction between precipitates and grain boundaries, which undergo shear-coupled motion. The elastic problem, emerging from grain boundary perturbations and an elastic mismatch strain induced by the precipitates, is…
Granular systems present surprisingly complicated dynamics. In particular, nonlinear interactions and energy dissipation play important roles in these dynamics. Usually, constant coefficients of restitution are introduced phenomenologically…
We investigate the Ising model on finite subgraphs of the hyperbolic lattice under minus boundary conditions and in the presence of a positive external field $h$. Interpreting the boundary as frozen or cold wall conditions, we show that,…
The microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be driven by surface tension (capillarity),…
This article investigates stationary surfaces with boundaries, which arise as the critical points of functionals dependent on curvature. Precisely, a generalized "bending energy" functional $\mathcal{W}$ is considered which involves a…
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…
When a metal is loaded mechanically at high temperatures, i.e. above 300 $^o$C, its grain microstructure evolves due to multiple physical mechanisms. Two of which are the curvature-driven migration of the grain boundaries due to increased…
Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…
The modeling of finite-extent semiconductor nanostructures that are embedded in a host material requires the numerical treatment of the boundary in a finite simulation domain. For the study of a self-assembled InAs dot embedded in GaAs,…
We consider the van der Waals' free energy functional, with a scaling small parameter epsilon, in the plane domain given by the first quadrant, and inhomogeneous Dirichlet boundary conditions. The boundary data are chosen in such a way that…
Grain boundaries (GBs) can be treated as two-dimensional (2-D) interfacial phases (also called 'complexions') that can undergo interfacial phase-like transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD) methods are…
The material properties of polycrystals are strongly affected by the evolution and coarsening of their internal grain structures. Yet, studying this process is challenging due to the complex interactions within grain boundary networks.…
This study delves into the complex mechanisms of defect production and accumulation in nanocrystalline tungsten under irradiation, with a particular focus on the interplay between grain boundaries and free surfaces. Through molecular…
The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…
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…