Related papers: Phase field dislocation dynamics formulation coupl…
We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element…
Understanding how dislocation structures vary with grain boundary (GB) characters enables accurate controls of interfacial nano-patterns. In this atomistic study, we report the structure-property correlations of Si (001) small angle mixed…
Revealing statistics of H-defect interactions provides insights into significant ductility loss due to the particular strain partitioning in H-charged structural alloys. Experimental investigation of these interactions is extremely…
We introduce a method for determining the functional form of the stochastic and dissipative interactions in a dissipative particle dynamics (DPD) model from projected phase space trajectories. The DPD model is viewed as a coarse graining of…
Electric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However, little is known about the underlying mechanisms. Using…
A continuum model for the phase separation and coarsening, observed in electrostatically driven granular media, is formulated in terms of a Ginzburg-Landau equation subject to conservation of the total number of grains. In the regime of…
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,…
According to recent experimental and numerical investigations if the characteristic size of a specimen is in the submicron size regime several new interesting phenomena emerge during the deformation of the samples. Since in such a systems…
Two finite element level-set (FE-LS) formulations are compared for the modeling of grain growth of 316L stainless steel in terms of grain size, mean values and histograms. Two kinds of microstructures are considered, some are generated…
The interplay between the diffusion-controlled dynamics of a solidification front and the trajectory of a grain boundary groove at the solid-liquid interface is studied by means of thin-sample directional solidification experiments of a…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
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…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
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.…
We present a detailed analysis of the universal relationship between grain boundary (GB) free energy and GB self-diffusion coefficient derived by Borisov et al. (1964). This relationship was expressed by a simple equation that was used in…
This note collects some results on the behaviour of screw dislocation in an elastic medium. By using a semi-discrete model, we are able to investigate two specific aspects of the dynamics, namely (i) the interaction with free boundaries and…
Ferroelectrics are widely used for a broad array of technological applications due to their attractive electrical and electromechanical properties. In order to obtain large functional properties, material compositions are often designed to…
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
To study the nanoscopic interaction between edge dislocations and a phase boundary within a two-phase microstructure the effect of the phase contrast on the internal stress field due to the dislocations needs to be taken into account. For…