Related papers: Computing Grain Boundary 'Phase' Diagrams
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
We present a phase field model of solidification which includes the effects of the crystalline orientation in the solid phase. This model describes grain boundaries as well as solid-liquid boundaries within a unified framework. With an…
The Fe-based superconductors (FBS) are an important new class of superconducting materials. As with any new superconductor with a high transition temperature and upper critical field, there is a need to establish what their applications…
A time domain finite element numerical study of impedance spectroscopy in composite electroceramics is presented. The simulations take into account the complexity of the realistic three dimensional granular structure including grains and…
This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…
We describe numerical solutions of two non potential models of pattern formation in nonequilibrium systems to address the motion and decay of grain boundaries separating domains of stripe configurations of different orientations. We first…
We consider interfacial phenomena accompanying bulk quantum phase transitions in presence of surface fields. On general grounds we argue that the surface contribution to the system free energy involves a line of singularities characteristic…
Graphene has attracted significant interest both for exploring fundamental science and for a wide range of technological applications. Chemical vapor deposition (CVD) is currently the only working approach to grow graphene at wafer scale,…
Interfaces between lamellar and disordered phases, and grain boundaries within lamellar phases, are investigated employing a simple Landau free energy functional. The former are examined using analytic, approximate methods in the weak…
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,…
We have performed multicanonical computer simulations of a small system of short protein-like heteropolymers and found that their aggregation transition possesses similarities to first-order phase separation processes. Not being a phase…
The "chemical bond" is a central concept in molecular sciences, but there is no consensus as to what a bond actually is. Therefore, a variety of bonding models have been developed, each defining the structure of molecules in a different…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
Graph-structured data underpins many critical applications. While foundation models have transformed language and vision via large-scale pretraining and lightweight adaptation, extending this paradigm to general, real-world graphs is…
This chapter summarizes several approaches combining theory, simulation and experiment that aim for a better understanding of phenomena in lipid bilayers and membrane protein systems, covering topics such as lipid rafts, membrane mediated…
We study segregation and stratification of mixtures of grains differing in size, shape and material properties poured in two-dimensional silos using a microscopic lattice model for surface flows of grains. The model incorporates the…
Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling…
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…
Grain boundaries (GBs) merge and grains disappear during microstructure evolution. However, the Peach-Koehler model predicts that particular stress states may reverse such a process by exerting differential Peach-Koehler forces on different…
Grain boundaries (GBs) are ubiquitous defects in crystalline materials. However, they remain less explored in block copolymer ordered phases. Here, we develop a self-consistent field theory framework to investigate GB structure and…