相关论文: High-Entropy Grain Boundaries
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…
Grain boundaries (GBs) govern critical properties of polycrystals. Although significant advancements have been made in characterizing minimum energy GBs, real GBs are seldom found in such states, making it challenging to establish…
We present the results of molecular dynamics modeling on the structural properties of grain boundaries (GB) in thin polycrystalline films. The transition from crystalline boundaries with low mismatch angle to amorphous boundaries is…
Gravitational thermodynamics and gravitoscalar thermodynamics with $S^2 \times \mathbb{R}$ boundary geometry are investigated through the partition function, assuming that all Euclidean saddle point geometries contribute to the path…
Over the past decade, the field of high-entropy ceramics (HECs) has expanded rapidly to encompass a broad range of oxides, borides, silicides, and other ceramic solid solutions. In 2020, we proposed extending HECs to compositionally complex…
Grain boundaries (GBs) are central defects for describing polycrystalline materials, and playing major role in a wide-range of physical properties of polycrystals. Control over GB kinetics provides effective means to tailor polycrystal…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
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…
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,…
It is now widely accepted that grain boundaries play a critical role in the performance and reliability of solid-state batteries with lithium metal anodes. Understanding and controlling grain boundaries is essential for enabling safe,…
High entropy materials, which include high entropy alloys, carbides, and borides, are a topic of substantial research interest due to the possibility of a large number of new material compositions that could fill gaps in application needs.…
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finite temperatures use molecular dynamics (MD), which is…
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…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
The grain boundary (GB) energy is a quantity of fundamental importance for understanding several key properties of graphene. Here we present a comprehensive theoretical and numerical study of the entire space of symmetric and asymmetric…
Based on ab-initio simulations, we report on the nature of principally different mechanisms for interaction of Mg and Zn atoms with grain boundaries in Al alloys leading to different morphology of segregation. The Mg atoms segregate in…
Compositionally complex materials have demonstrated extraordinary promise for structural robustness in extreme environments. Of these, the most commonly thought of are high entropy alloys, where chemical complexity grants uncommon…
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…
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…
Coarse-grained (CG) models facilitate an efficient exploration of complex systems by reducing the unnecessary degrees of freedom of the fine-grained (FG) system while recapitulating major structural correlations. Unlike structural…