Related papers: Energy function for grain boundary plane orientati…
A continuum grain boundary model is developed that uses experimentally measured grain boundary energy data as a function of misorientation to simulate idealized grain boundary evolution in a 1-D grain array. The model uses a continuum…
We propose to incorporate grain boundary (GB) anisotropy in phase-field modeling by extending the standard partial differential equations formulation to include a nonlocal functional of an orientation field. Regardless of the number of…
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…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5…
Surface/edge energy is typically modeled as a continuous function of orientation, $\gamma({\bf n})$. We put forward a simple geometric argument that suggests this picture is inadequate for crystals with a non-Bravais lattice structure. In…
Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20 Angstroms of the boundary, which is important for designing…
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…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
We derive an exact formula for the boundary free energy of the open Heisenberg XXZ spin chain. We allow for arbitrary boundary magnetic fields, but assume zero bulk magnetization. The result is completely analogous to earlier formulas for…
In this paper, we present a continuum model to compute the energy of low angle grain boundaries for any given degrees of freedom (arbitrary rotation axis, rotation angle and boundary plane orientation) based on a continuum dislocation…
Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable…
Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. We…
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…
Two finite element level-set (FE-LS) formulations are compared for the modeling of grain growth of 316L stainless steel in terms of grain size, mean values and histograms. Two kinds of microstructures are considered, some are generated…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
Understanding how dislocation structures vary with grain boundary (GB) characters enables accurate controls of interfacial nano-patterns. In this atomistic study, we report the structure-property correlations of Si (001) small angle mixed…
Grain boundaries (GBs) trigger structure-specific chemical segregation of solute atoms. According to the three-dimensional (3D) topology of grains, GBs - although defined as planar defects - cannot be free of curvature. This implies…