相关论文: Grain boundary effects on electronic transport in …
Grain boundary engineering via dopant segregation can dramatically change the properties of a material. For metallic systems, most current studies concerning interfacial segregation and subsequent transitions of grain boundary structure are…
The evolution of electronic wave packets (WPs) through grain boundaries (GBs) of various structures in graphene was investigated by the numerical solution of the time-dependent Schroedinger equation. WPs were injected from a simulated STM…
We study mesoscopic transport in the Q1D wires and rings made of a 2D conductor of width W and length L >> W. Our aim is to compare an impurity-free conductor with grain boundaries with a grain-free conductor with impurity disorder. A…
The grain boundary-mediated mechanisms that control plastic deformation of nanocrystalline metals should cause evolution of the grain boundary network, since they directly alter misorientation relationships between crystals. Unfortunately,…
The material properties of polycrystals are strongly affected by the evolution and coarsening of their internal grain structures. Yet, studying this process is challenging due to the complex interactions within grain boundary networks.…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
Grain-boundary-limited charge transport remains a key bottleneck in polycrystalline thermoelectric materials, where reduced carrier mobility degrades electrical conductivity and suppresses the power factor. Here we present a semi-empirical…
Nanocrystalline silicon and silicon-germanium alloys are promising thermoelectric materials that have achieved substantially improved figure of merits compared to their bulk counterparts. This enhancement is typically attributed to a…
In this work we derive conditions that predict the existence of two-phase periodic-pattern grain boundary structures that are stable against coarsening. While previous research has established that elastic effects can lead to phase pattern…
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…
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…
Grain rotation and grain boundary (GB) sliding are two important mechanisms for grain coarsening and plastic deformation in nanocrystalline materials. They are in general coupled with GB migration and the resulting dynamics, driven by…
It is demonstrated using three-dimensional computer simulations that some simple non-interacting electron models that include electron scattering by grain boundaries, exhibit coexistence of large persistent currents and small conductances,…
We study the motion of a grain boundary that separates two sets of mutually perpendicular rolls in Rayleigh-B\'enard convection above onset. The problem is treated either analytically from the corresponding amplitude equations, or…
An artificial neural network is used to evaluate the effectiveness of six metrics and their combinations to assess whether slip transfers across grain boundaries in coarse-grained oligocrystalline Al foils…
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…
Cadmium Telluride (CdTe) solar cell technology is a promising candidate to help boost green energy production. However, impurities and structural defects are major barriers to improving the solar power conversion efficiency. Grain…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
Surface scattering and grain boundary scattering are two prominent mechanisms dictating the conductivity of interconnects and are traditionally modeled using the Fuchs-Sondheimer (FS) and Mayadas-Shatzkes (MS) theories, respectively. In…