相关论文: Segregation-Controlled Diffusion-Induced Grain Bou…
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111),…
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,…
One of the most effective methods to enhance the strength of aluminum alloys involves modifying grain boundaries (GBs) through solute segregation. However, the fundamental mechanisms of solute segregation and their impacts on material…
Grain boundaries (GBs) can be used as traps for solute atoms and defects, and the interaction between segregants and GBs is crucial for understanding the properties of nanocrystalline materials. In this study, we have systematically…
Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…
Revealing statistics of H-defect interactions provides insights into significant ductility loss due to the particular strain partitioning in H-charged structural alloys. Experimental investigation of these interactions is extremely…
The plastic events occurring during the process of intergranular fracture in metals is still not well understood due to the complexity of grain boundary (GB) structures and their interactions with crack-tip dislocation plasticity. By…
The gradient crystal plasticity framework of Wulfinghoff et al. [53] incorporating an equivalent plastic strain and grain boundary yielding, is extended with additional grain boundary hardening. By comparison to averaged results from many…
The granular microstructure of metals evolves significantly during thermomechanical processing through viscoplastic deformation and recrystallization. Microstructural features such as grain boundaries (GBs), subgrains, localized deformation…
This study explores the intricate interactions between grain boundaries (GBs) and irradiation-induced defects in nanocrystalline iron, highlighting the role of dopants like copper. Utilizing molecular dynamics simulations, the research…
The uniaxial tensile test response of a H decorated $\Sigma$ 5 [100] twist grain boundary (GB) in face-centered-cubic Al has been examined with first principles. The impurity shows a strong tendency to relocate during loading. To capture…
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…
Fission gas swelling and release in UO$_2$ are governed by the coupled evolution of intragranular clusters and bubbles, migrating grain boundaries (GBs), triple junctions (TJs), and their eventual connection to a free surface (FS). We…
Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and…
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…
Coincidence Site Lattice (CSL) grain boundaries (GBs) are believed to be low-energy, resistant to intergranular fracture, as well as to hydrogen embrittlement. Nevertheless, the behavior of CSL-GBs are generally confused with their angular…
The structure and chemistry of grain boundaries (GBs) are crucial in determining polycrystalline materials' properties. Faceting and solute segregation to minimize the GB energy is a commonly observed phenomenon. In this paper, a deposition…
Nanoindentation is a convenient method to investigate the mechanical properties of materials on small scales by utilizing low loads and small indentation depths. However, the effect of grain boundaries (GB) on the nanoindentation response…
We present a general phase-field model for grain-boundary grooving and agglomeration of polycrystalline alloy thin films. In particular, we study the effects of slow-diffusing species on grooving rate. As the groove grows, the slow species…
Atomistic simulations provide the most detailed picture of grain boundary (GB) migration currently available. Nevertheless, extracting unit mechanisms from atomistic simulation data is difficult because of the zoo of competing,…