Related papers: Grain Boundary Development of Silicon during Direc…
Grain boundaries (GBs) are defects originating in multi-crystalline silicon during crystal growth for device Si solar cell fabrication. The presence of GBs changes the coordination of Si, making it advantageous for charge carriers to…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
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…
We extend the phase-field approach to model the solidification of faceted materials. Our approach consists of using an approximate gamma-plot with rounded cusps that can approach arbitrarily closely the true gamma-plot with sharp cusps that…
Large-area two-dimensional (2D) materials for technical applications can now be produced by chemical vapor deposition (CVD). Unfortunately, grain boundaries (GBs) are ubiquitously introduced as a result of the coalescence of grains with…
Accurate modeling of polycrystalline microstructure evolution under strong crystallographic heterogeneities remains a major challenge for full-field numerical methods at the mesoscopic scale. In this work, we present a high-fidelity…
We present the results of atomistic and ab initio simulation of several different tilt grain boundaries (GB) in silicon. The boundary structures obtained with genetic algorithm turned out to have no coordination defects, i.e. all silicon…
Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
Characterizing microstructural effects on the dynamical response of materials is challenging due to the extreme conditions and the short timescales involved. For example, little is known about how grain boundary characteristics affect spall…
We present an original approach for predicting the static recrystallization texture development during annealing of deformed crystalline materials. The microstructure is considered as a population of subgrains and grains whose sizes and…
Through an integrated macroscale/mesoscale computational model, we investigate the developing shape and grain morphology during the melting and solidification of a weld. In addition to macroscale surface tension driven fluid flow and heat…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
We have revealed the decisive role of grain-boundary-induced strain fields in electron scattering in polycrystalline graphene. To this end, we have formulated the model based on Boltzmann transport theory which properly takes into account…
Recent progress in large-area synthesis of monolayer molybdenum disulfide, a new two-dimensional direct-bandgap semiconductor, is paving the way for applications in atomically thin electronics. Little is known, however, about the…
We have observed boundaries between hcp $^4$He crystal grains in equilibrium with liquid $^4$He. We have found that, when emerging at the liquid-solid interface, a grain boundary makes a groove whose dihedral angle $2\theta$ is non-zero.…
Grain growth fundamentally shapes the microstructure of crystalline materials upon annealing, affecting their overall mechanical and functional properties. Recently, it has been rationalized that grain growth in polycrystals does not result…
Despite the large number of experiments demonstrating that grains in a metallic material can grow at room temperature due to applied mechanical load, the mechanisms and the driving forces responsible for mechanically induced grain…
We study numerically and analytically the coarsening of stripe phases in two spatial dimensions, and show that transient configurations do not achieve long ranged orientational order but rather evolve into glassy configurations with very…
Particle coarsening and grain growth take place to minimize the total interfacial energy. The classical mean-field treatments by Lifshitz, Slyozov, [1] Wagner [2] and Hillert [3] predicted cubic growth law under bulk-diffusion controlled…
A systematic investigation has been performed to optimize the microstructure of $\mathrm{L1_0-FePt-SiO_x}$ granular thin film as recording media for heat-assisted magnetic recording. The FePt-BN nucleation layer, which is stable even at…