相关论文: Highly coherent grain boundaries induced by local …
Amorphous grain boundary complexions lack long-range crystalline order but are not featureless, as distinct gradients in structural short-range order have been reported through their thickness. In this work, we test the hypothesis that the…
While computational methods for the study of point defects in materials have received significant attention, methods for the investigation of grain boundaries require further development. In this study, we applied a genetic algorithm to…
Grain boundaries (GBs) in complex oxides play critical roles in governing their functional properties, which are intrinsically linked to their three-dimensional (3D) atomic configurations and local chemical environments that can deviate…
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…
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…
Abnormal grain growth (AGG) influences the properties of polycrystalline materials; however, the underlying mechanisms, particularly the role of solute segregation at the grain boundary (GB), are difficult to quantify precisely. This study…
We present the results of atomistic and ab initio simulation of several different tilt grain boundaries (GB) in silicon. The boundary structures obtained with genetic algorithm turned out to have no coordination defects, i.e. all silicon…
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 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 control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…
It is a conventional wisdom that symmetry breakdown at grain boundaries in crystals introduces volume expansion and there has been no confirmed evidence of volume contraction at a grain boundary in any kind of crystals. We report surprising…
The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis…
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…
The complex arrangements of atoms near grain boundaries are difficult to understand theoretically. We propose a phenomenological (Ginzburg-Landau-like) description of crystalline phases based on symmetries and fairly general stability…
The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly…
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…
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…
The accumulation of helium bubbles at grain boundaries (GBs) critically degrades the mechanical integrity of structural materials in nuclear reactors. While GBs act as sinks for radiation-induced defects, their inherent structural…
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular method to thermodynamically stabilize nanocrystalline structures. However, the impact of varied GB crystallographic character on solute segregation has…
Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…