相关论文: Grain boundary effects on electronic transport in …
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
It is now widely accepted that grain boundaries play a critical role in the performance and reliability of solid-state batteries with lithium metal anodes. Understanding and controlling grain boundaries is essential for enabling safe,…
Grain boundaries play a critical role in applications of superconducting Nb$_3$Sn: in dc applications, grain boundaries preserve the material's inherently high critical current density by pinning flux, while in ac applications grain…
Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
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…
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials, but the effects of lattice ordering and distinct atomic…
As most materials available in macroscopic quantities, graphene appears in a polycrystalline form and thus contains grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene…
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…
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…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
Recent grain growth experiments have revealed that the same type of grain boundary can have very different mobilities depending on its local microstructure. In this work, we use molecular dynamics simulations to quantify uncertainty in the…
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…
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…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
In this paper we present the resistivity, the Seebeck effect, and the thermal conductivity measurements on a MgB2 sintered sample. Such transport properties highlight the role of the junctions between the grains to a different extent. In…
Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship…
A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…
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…