Related papers: Atomic structure of grain boundaries in iron model…

Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…

Data based materials science is the new promise to accelerate materials design. Especially in computational materials science, data generation can easily be automatized. Usually, the focus is on processing and evaluating the data to derive…

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…

Extracting relevant information from atomistic simulations relies on a complete and accurate characterization of atomistic configurations. We present a framework for characterizing atomistic configurations in terms of a complete and…

We show that grains can be efficiently aligned by interacting with a subsonic gaseous flow. The alignment arises from grains having irregularities that scatter atoms with different efficiency in the right and left directions. The grains…

Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that…

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…

Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…

Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…

We present a systematic trend study of the symmetric tilt grain boundaries about the <110> axis in molybdenum. Our results show that multiple structural phases, some incorporating vacancies, compete for the boundary ground state. We find…

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,…

Relativistic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing a complete and accurate, global description of nuclear ground states and collective excitations. Guided by the medium…

Atomic force microscopy (AFM) is a mechanical profiling technique that allows to image surfaces with atomic resolution. Recent progress in reducing the noise of this technique has led to a resolution level where previously undetectable…

The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis…

Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is attributed to its high density of grain boundaries (GB).…

We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…

A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…

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…