Related papers: Segregation to grain boundaries in disordered syst…
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
We present a multiscale modelling framework that integrates density functional theory (DFT) with a phase-field model (PFM) to explore the intricate dynamics of grain growth in nanocrystalline {\alpha}-Fe single-phase alloy in the presence…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
Chromium depletion at grain boundaries (GBs) due to selective attack is a critical issue in the molten salt corrosion of NiCr alloys. Despite the importance of GBs in this process from numerous experimental studies, most theoretical work…
Grain boundaries (GBs) are ubiquitous defects in crystalline materials. However, they remain less explored in block copolymer ordered phases. Here, we develop a self-consistent field theory framework to investigate GB structure and…
The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…
At very fine grain sizes, grain boundary segregation can deviate from conventional behavior due to triple junction effects. While this issue has been addressed in prior work for substitutional alloys, here we develop a framework that…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
We investigate the segregation of a dense binary mixture of granular particles that only differ in their restitution coefficient. The mixture is vertically vibrated in the presence of gravity. We find a partial segregation of the species,…
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…
Grain size engineering, particularly reducing grain size into the nanocrystalline regime, offers a promising pathway to further improve the strength-to-weight ratio of Al alloys. Unfortunately, the fabrication of nanocrystalline metals…
Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest an unified approach to investigate segregation and its effects on the…
The accumulation of helium bubbles at grain boundaries (GBs) critically degrades the mechanical integrity of structural materials in nuclear reactors. While GBs act as sinks for radiation-induced defects, their inherent structural…
Solute segregation plays an important role in formation of long-period stacking ordered (LPSO) structure in Mg-M-RE (M: Zn, Ni etc., RE: Y, Gd, etc.) alloy systems. In this work, the planar segregation in Mg-Al-Gd alloy is characterized by…
Grain boundary chemistry plays a critical role for the properties of metals and alloys, yet there is a lack of consistent datasets for alloy design and development. With the advent of artificial intelligence and machine learning in…
Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the…
We perform a systematic theoretical analysis of the nature and importance of alloy disorder effects on the electronic and optical properties of GaN$_{y}$As$_{1-x-y}$Bi$_{x}$ alloys and quantum wells (QWs), using large-scale atomistic…
We report on atomic-scale analyses of grain boundary (GB) structures and segregation in Nb3Sn coatings on Nb, prepared by the vapor-diffusion process, for superconducting radiofrequency (SRF) cavity applications, utilizing atom-probe…
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…