Related papers: Grain Boundary Space Charge Engineering of Solid O…
Grain boundary character distributions (GBCD) are routinely measured from bulk microcrystalline samples by electron backscatter diffraction (EBSD) and serial sectioning can be used to reconstruct relative grain boundary energy distributions…
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,…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
The grain boundaries, GBs, of corundum Cr2O3 are known to play an important role in the diffusion of ions within the oxide, which is an important phenomenon for the corrosion of the stainless steels. The extent of the growth of oxide layers…
We assess the viability of topological semimetals for application in advanced interconnect technology, where conductor size is on the order of a few nanometers and grain boundaries are expected to be prevalent. We investigate the electron…
Grain growth in polycrystalline materials can be impeded by grain boundary (GB) stagnation. Using atomistic simulations, we observed that during GB migration, the disruptive jumps of a few GB atoms can disturb the original ordered…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
Effect of static charges on charge carrier transport in disordered organic materials is considered. Long range nature of Coulomb interaction requires to take into consideration a finite thickness of the transport layer. Presence of…
To investigate the properties of iron-based superconductors, we examined different kinds of Josephson junctions using Co-doped Ba-122 thin films. Based on bicrystalline SrTiO3 substrates we prepared grain boundary (GB) junctions, which…
Ionic conductivity blocking at grain boundaries in polycrystalline electrolytes is one of the main obstacles that need to be overcome in order to improve the performance of solid state fuel cells and batteries. To this aim, harnessing the…
In this work, we quantify the impact of grain boundary (GB) and surface diffusion on fission gas bubble evolution and fission gas release in UO$_2$ nuclear fuel using simulations with a hybrid phase field/cluster dynamics model. We begin…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
We present a novel phase-field approach for investigating solute segregation in a moving grain boundary. In our model, the correct choice of various parameters can control the solute-grain boundary interaction potential, resulting in…
We present the results of a computer simulation of the atomic structures of large-angle symmetrical tilt grain boundaries (GBs) $\Sigma 5$ (misorientation angles $\q{36.87}{^{\circ}}$ and $\q{53.13}{^{\circ}}$), $\Sigma 13$ (misorientation…
The effect of grain boundaries and wrinkles on the electrical properties of polycrystalline graphene is pronounced. Here we investigate the stitching between grains of polycrystalline graphene, specifically, overlapping of layers at the…
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…
We report on atomic-scale analyses of grain boundary (GB) structures and segregation in Nb3Sn coatings on Nb, prepared by the vapor-diffusion process, for superconducting radiofrequency (SRF) cavity applications, utilizing atom-probe…
There are still debates regarding the mechanisms that lead to hot cracking in parts build by additive manufacturing (AM) of non-weldable Ni-based superalloys. This lack of in-depth understanding of the root causes of hot cracking is an…
Flexoelectricity is a type of ubiquitous and prominent electromechanical coupling, pertaining to the response of electrical polarization to mechanical strain gradients while not restricted to the symmetry of materials. However, large…