Related papers: An atomistic view of grain boundary diffusion
The thermodynamic theory of dislocation/grain boundary interaction, including dislocation pile-up against, absorption by, and transfer through the grain boundary, is developed for nonuniform plastic deformations in polycrystals. The case…
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) are a prolific microstructural feature that dominates the functionality of a wide class of materials. The change in functionality at a GB is a direct result of unique local atomic arrangements, different from those in…
We simulate fragmentation and gravitational collapse of cold, magnetized molecular clouds. We explore the nonlinear development of an instability mediated by ambipolar diffusion, in which the collapse rate is intermediate to fast…
Diffusion models, a powerful and universal generative AI technology, have achieved tremendous success in computer vision, audio, reinforcement learning, and computational biology. In these applications, diffusion models provide flexible…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
Dust grains play a significant role in several astrophysical processes, including gas/dust dynamics, chemical reactions, and radiative transfer. Replenishment of small-grain populations is mainly governed by fragmentation during pair-wise…
Grain boundary sliding (GBS) is a key deformation mechanism at high homologous temperatures in polycrystalline materials, however, its intrinsic behavior is often obscured by additional strain accommodation processes. In this study,…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
As a central part of microstructure evolution, grain boundary (GB) migration is believed to be both monolithic and unidirectional. But here, we introduce the concept of GB decomposition: one GB separates into two new GBs by exerting…
Geometric phases in particle diffusion systems, an intriguing aspect enlightened from thermal systems, offer a different understanding beyond traditional Brownian motion and Fick's laws. This concept introduces a phase factor with…
We consider the stability of precipitates formed at grain boundaries (GBs) by radiation-induced segregation in dilute alloys subjected to irradiation. The effects of grain size and misorientation of symmetric-tilt GBs are quantified using…
The problems of the intermediate-range atomic structure of glasses and of the mechanism for the glass transition are approached from the low-temperature end in terms of a scenario for the atomic organization that justifies the use of an…
The present work investigates the role of grain boundary (GB) on the sources of size effects. Up to now, several studies have been conducted to address the role of GBs in size effects from the atomistic point of view. However, a study which…
Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…
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…
We study by molecular dynamics computer simulation a binary soft-sphere mixture that shows a pronounced decoupling of the species' long-time dynamics. Anomalous, power-law-like diffusion of small particles arises, that can be understood as…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
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…
Recent Molecular Dynamics simulations of glass-forming liquids revealed superdiffusive fluctuations associated with the position of a tracer particle (TP) driven by an external force. Such anomalous response, whose mechanism remains…