Related papers: Computing Grain Boundary Diagrams of Thermodynamic…
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…
Grain boundary segregations were investigated by Atom Probe Tomography in an Al-Mg alloy, a carbon steel and Armco\trademark Fe processed by severe plastic deformation (SPD). In the non-deformed state, the GBs of the aluminium alloy are Mg…
The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric…
A new model for predicting the effective thermal conductivity of polycrystalline materials is presented. In contrast to existing models, our new model is based on the thin-interface description of grain boundaries (GBs) and treats GBs as an…
Grain Boundary (GB) deformation mechanisms such as Sliding (GBS) and Opening (GBO) are prevalent in alloys at high homologous temperatures but are hard to capture quantitatively. We propose an automated procedure to quantify 3D GB…
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…
Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
Grain boundary (GB) mobility has been conventionally computed as a single value; however, a recent study has suggested that GB mobility should be expressed as a tensor. In this work, by using atomistic simulations, the concept of GB…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
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…
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…
One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations…
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…
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…
Sampling minimum energy grain boundary (GB) structures in the five-dimensional crystallographic phase space can provide much-needed insight into how GB crystallography affects various interfacial properties. However, the complexity and…
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…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
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…
Grain boundary (GB) enthalpies in nanocrystalline (NC) $\mathrm {Pd_{90}Au_{10}}$ are studied after preparation, thermal relaxation and plastic deformation. By comparing results from atomistic computer simulations and calorimetry, we show…