相关论文: A Rule of Solute Segregation at Grain Boundaries
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is…
We introduce a grain boundary (GB) translation vector, $\textbf{t}^{WS}$, to describe and quantify the domain of the microscopic degrees of freedom of GBs. It has long been recognized that for fixed macroscopic degrees of freedom of a GB…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on…
We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the \gamma-surface method as a union of two perfect half…
We investigate the ability of a multi-order parameter phase field model with obstacle potentials to describe grain boundary premelting in equilibrium situations. In agreement with an energetic picture we find that the transition between dry…
In order to control the grain structure of multi-crystalline (mc) silicon during directional solidification, the development process of grain boundaries (GBs) with respect to the temperature gradient should be understood. A phase-field…
The need for advanced functional materials is expected to provide a boost in powder metallurgy, where the impurities on powder surfaces is incorporated as at grain boundary segregation. This paper has three aims. First, we analyze whether…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
The initiation of intergranular corrosion at various types of grain boundaries (GBs) was studied at the nanometer scale on microcrystalline copper in 1 mM HCl aqueous solution. In situ Electrochemical Scanning Tunneling Microscopy (ECSTM)…
Granular materials are known to separate by size under a variety of circumstances. Experiments presented here and elucidated by modeling and MD simulation document a new segregation mechanism, namely segregation by friction. The experiments…
Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest an unified approach to investigate segregation and its effects on the…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
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…
The grain boundaries, GBs, of corundum Cr2O3 are known to play an important role in the diffusion of ions within the oxide, which is an important phenomenon for the corrosion of the stainless steels. The extent of the growth of oxide layers…
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…
Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and…
Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon…
Particle segregation is common in natural and industrial processes involving flowing granular materials. Complex, and seemingly contradictory, segregation phenomena have been observed for different boundary conditions and forcing. Using…