Related papers: A molecular dynamics study of path-dependent grain…
Grain boundaries affect properties of polycrystalline materials. The influence of a boundary is largely determined by its energy. Grain boundary energy is often portrayed as a function of macroscopic boundary parameters representing grain…
Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…
Models of grain boundary energy are essential for predicting the behavior of polycrystalline materials. Typical models represent the minimum boundary energy as a function of macroscopic boundary parameters. An energy model may allow for…
We study kinetic theories for isotropic, two-dimensional grain boundary networks which evolve by curvature flow. The number densities $f_s(x,t)$ for $s$-sided grains, $s =1,2,\ldots$, of area $x$ at time $t$, are modeled by kinetic…
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…
Local chemical ordering strongly influences the behavior of complex concentrated alloys, yet its characterization remains challenging due to the nanoscale dimensions and scattered spatial distribution of the ordered domains. Here, we study…
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…
The strong spin-spin exchange interaction in some low-dimensional magnetic materials can give rise to a high group velocity and thermal conductivity contribution from magnons. One example is the incommensurate layered compounds…
A novel continuum theory of incoherent interfaces with triple junctions is applied to study three-dimensional coupled grain boundary (GB) motion in polycrystalline materials. The kinetic relations for grain dynamics, relative sliding and…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
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…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
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…
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…
Nanocrystalline (NC) materials are intrinsically unstable against grain growth. Significant research efforts have been dedicated to suppressing the grain growth by solute segregation, including the pursuit of a special NC structure that…
The thermodynamic theory of dislocation/grain boundary interaction, including dislocation pile-up against, absorption by, and transfer through the grain boundary, is developed for nonuniform plastic deformations in polycrystals. The case…
We propose a two dimensional frame-invariant phase field model of grain impingement and coarsening. One dimensional analytical solutions for a stable grain boundary in a bicrystal are obtained, and equilibrium energies are computed. We are…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…