Related papers: Grain boundary segregation prediction with a dual-…
Molybdenum disulfide (MoS2) is a particularly interesting member of the family of two-dimensional (2D) materials due to its semiconducting and tunable electronic properties. Currently, the most reliable method for obtaining high-quality…
A simple analytical model of intergranular normal stresses is proposed for a general elastic polycrystalline material with arbitrary shaped and randomly oriented grains under uniform loading. The model provides algebraic expressions for the…
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…
Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that the sink efficiency of a grain boundary is defined solely by its character before irradiation, recent…
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…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
Flowing granular materials segregate due to differences in particle size (driven by percolation) and density (driven by buoyancy). Modelling the segregation of mixtures of large/heavy particles and small/light particles is challenging due…
The interaction between boron and hydrogen at grain boundaries has been investigated experimentally and numerically in boron-doped and boron-free martensitic steels using thermal desorption spectrometry (TDS) and ab initio calculations. The…
Prediction of solubility has been a complex and challenging physiochemical problem that has tremendous implications in the chemical and pharmaceutical industry. Recent advancements in machine learning methods have provided great scope for…
Transient size segregation of a bi-disperse granular mixture flowing over a periodic chute is studied using the Discrete Element Method and continuum simulations. A recently developed particle force-based size segregation model is used to…
We propose a new binary classification model called Phase Separation Binary Classifier (PSBC). It consists of a discretization of a nonlinear reaction-diffusion equation coupled with an Ordinary Differential Equation, and is inspired by…
Grain boundary (GB) kinetics is important for many applications in 2d materials and metal thin films. To study how the substrate shape affects GB mobility and kinetics, we develop a kinetic Monte Carlo (kMC) simulation method and an…
Granular materials are known to separate by size under a variety of circumstances. Experiments presented here and elucidated by modeling and MD simulation document a new segregation mechanism, namely segregation by friction. The experiments…
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 close-range interaction of dislocations and solute clusters in the Al-Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy of dislocations to the thermodynamically stable solute atmospheres that…
A simple micromechanical model of polycrystalline materials is proposed, which enables us to swiftly produce grain-boundary-stress distributions induced by the uniform external loading (in the elastic strain regime). Such statistical…
Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. Solvation free energy is an important index in the field of organic…
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…
We describe an optical scattering study of grain boundary premelting in water ice. Ubiquitous long ranged attractive polarization forces act to suppress grain boundary melting whereas repulsive forces originating in screened Coulomb…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…