Related papers: Computing the intrinsic grain boundary mobility te…
This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…
We study the coupled surface and grain boundary motion in a bicrystal in the context of the "quarter loop" geometry. Two types of physics motions are involved in this model: motion by mean curvature and motion by surface diffusion. The goal…
We present a geometric formulation of optical, thermoelectric, and thermal linear response in clean, zero temperature band insulators based on a single object: a generalized time-dependent quantum geometric tensor (g-tQGT) built from…
A numerical investigation of grain-boundary (GB) grooving by means of the Level Set (LS) method is carried out. GB grooving is emerging as a key element of electromigration drift in polycrystalline microelectronic interconnects, as…
We study the dynamics of an intruder moving through a fluidized granular medium in three dimensions ($d=3$). The intruder and grains have both translational and rotational degrees of freedom. The energy-dissipation mechanism is solid…
We perform a MonteCarlo simulation in order to study the connection between the morphology and the transport properties of grain boundaries (GBs) in graphene. We explore the configurational space of GBs to generate ensembles of realistic…
A new phase field dislocation dynamics formulation is presented, which couples micromechanical solvers and the time-dependent Ginzburg-Landau equation. Grain boundary (GB)-dislocation interactions are studied by describing GBs as…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…
Understanding recrystallization boundary migration mechanisms is crucial for materials design. However, the lack of comprehensive mobility data for high-angle grain boundaries in typical polycrystalline samples has impeded gaining insights…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of…
We reveal the unexpected role of the material inhomogeneity in unifying the formulation of intrinsic thermal and thermoelectric transport as well as magnetization currents. The smooth inhomogeneity leads to the position dependent local band…
A simple analytical model of intergranular normal stresses is proposed for a general elastic polycrystalline material with arbitrary shaped and randomly oriented grains under uniform loading. The model provides algebraic expressions for the…
Generating spin magnetization and spin currents without magnetic or electric fields is a key frontier in spin caloritronics. Spin responses driven by thermal gradients offer a promising route, though the band geometric origin of intrinsic…
A new model for predicting the effective thermal conductivity of polycrystalline materials is presented. In contrast to existing models, our new model is based on the thin-interface description of grain boundaries (GBs) and treats GBs as an…
We study the curvature-induced bound states and the coherent transport properties for a particle constrained to move on a truncated cone-like surface. With longitudinal hard wall boundary condition, the probability densities and spectra…
A curve shortening equation related to the evolution of grain boundaries is presented. This equation is derived from the grain boundary energy by applying the maximum dissipation principle. Gradient estimates and large time asymptotic…
The $g$-tensor formalism is a powerful method for describing the electrical driving of semiconductor spin qubits. However, up to now, this technique has only been applied to the simplest qubit dynamics, resonant monochromatic driving by a…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…