Related papers: Computing Grain Boundary 'Phase' Diagrams
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…
Interaction of vacancies with grain boundaries (GBs) is involved in many processes occurring in materials, including radiation damage healing, diffusional creep, and solid-state sintering. We analyze a model describing a set of processes…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…
The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric…
Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…
We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…
We present a unified approach to thermodynamic description of one, two and three dimensional phases and phase transformations among them. The approach is based on a rigorous definition of a phase applicable to thermodynamic systems of any…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference 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…
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…
Based on a model of the melting of Grain Boundary (GB), we discuss the possibility of the existence of superheated GB state. A Molecular Dynamics simulation presented here shows that the superheated GB state can realized in the high…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
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…
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…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…
Predicting the shape of grain boundaries is essential to control results of the growth of large graphene crystals. A global energy minimum search predicting the most stable final structure contradicts experimental observations. Here we…
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…
Austenitic 347H stainless steel offers superior mechanical properties and corrosion resistance required for extreme operating conditions such as high temperature. The change in microstructure due to composition and process variations is…