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Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
The grain boundary (GB) microstructure influences and is influenced by the development of residual stresses during synthesis of polycrystalline thin films. Recent studies have shown that the frustration between the preferred growth…
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…
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…
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…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…
We present a method for obtaining qualitatively accurate grain boundary plane distributions (GBPD) for textured microstructures using a stereological calculation applied to two-dimensional electron backscatter diffraction (EBSD) orientation…
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,…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
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…
Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…
Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable…
Previous studies demonstrate that grain-boundary sliding could accelerate creep rate and give rise to large internal stresses that can lead to damage development, e.g. formation of wedge cracks. The present study provides more insight into…
Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that the sink efficiency of a grain boundary is defined solely by its character before irradiation, recent…
Mg alloys are promising lightweight structural materials due to their low density and excellent mechanical properties. However, their limited formability and ductility necessitate improvements in these properties, specifically through…
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,…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various…
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…
Grain Boundaries govern many properties of polycrystalline materials, including the vast majority of engineering materials. Evolutionary algorithm can be applied to predict the grain boundary structures in different systems. However, the…
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…