Related papers: Grain boundary phases in bcc metals
In this work, we present a theoretical method to predict all coincidence site lattice (CSL) tilt grain boundaries (GBs) in A15, especially high-$\Sigma$ CSL GBs. This method includes a modified Farey diagram (MFD) and a computational…
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…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
In this contribution we discuss the role which incoherent boundary conditions can play in the study of phase transitions. This is a question of particular relevance for the analysis of disordered systems, and in particular of spin glasses.…
Grain boundaries in ultrafine grained (UFG) materials processed by severe plastic deformation (SPD) are often called "non-equilibrium" grain boundaries. Such boundaries are characterized by excess grain boundary energy, presence of long…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
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…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
Grain boundaries (GBs) are planar lattice defects that govern the properties of many types of polycrystalline materials. Hence, their structures have been investigated in great detail. However, much less is known about their chemical…
We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set…
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…
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…
Intergranular fracture in polycrystals is often simulated by finite elements coupled to a cohesive-zone model for the interfaces, requiring cohesive laws for grain boundaries as a function of their geometry. We discuss three challenges in…
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…
We present a detailed numerical study on structure and local magnetic properties of $\langle 100 \rangle$ symmetric tilt grain boundaries in bcc-iron. Particular attention is paid to connection between type of grain boundary relaxation and…
One of the most important aims of grain boundary modeling is to predict the evolution of a large collection of grains in phenomena such as abnormal grain growth, coupled grain boundary motion, and recrystallization that occur under extreme…
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular method to thermodynamically stabilize nanocrystalline structures. However, the impact of varied GB crystallographic character on solute segregation has…
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…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…