Related papers: Modeling solute-grain boundary interactions in a b…
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…
Elements with low thermal neutron absorption cross-sections are ideal for enhancing structural materials in nuclear systems. In this study, We systematically investigate the segregation and co-segregation behaviors of eleven elements at the…
The slip behavior of dislocations and grain boundaries critically governs recrystallization and plastic deformation in Mg alloys and can be strongly influenced by solutes. However, the quantitative effects of solute distribution on defect…
The grain boundary (GB) microchemistry and precipitation behaviour in high-strength Al-Zn-Mg-Cu alloys has an important influence on their mechanical and electrochemical properties. Simulation of the GB segregation, precipitation, and…
Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…
Solute segregation to interfaces significantly impacts material behavior. A large majority of theoretical works focus on grain boundaries and coherent interfaces. Studies on semi-coherent interfaces are usually prohibited by the structural…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
This article presents a study of the influence of electromagnetically (EM) forced convection on segregation formation. As a reference case the solidification of Sn-5 wt pct Pb alloy from the Hebditch and Hunt experiment is taken. Applied…
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…
We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energetically stable interface structure with interface energy of…
Energetics of Cs defects at Sigma3 grain boundaries of 3C-SiC has been studied using density functional theory to understand the role of the grain boundaries in Cs diffusion and its eventual release from the tristructural isotropic fuel…
Transformations in bcc-$\beta$, hcp-$\alpha$, and the $\omega$ phases of Ti alloys are studied using Density Functional Theory for pure Ti and Ti alloyed with Al, Si, V, Cr, Fe, Cu, Nb, Mo, and Sn. The $\beta$-stabilization caused by…
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…
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…
The segregation of solute atoms to grain boundaries can have a large influence on the mechanical behavior of polycrystals, particularly in metallic alloys. An overview of 400 calculations of solute-induced changes in grain boundary cohesion…
The effects of micro-alloying element, vanadium, on a bcc Fe \Sigma 3(111)[1-10] symmetric tilt grain boundary strength are studied using density functional theory calculations. The lowest energy configuration of the grain boundary…
Solute decoration at grain boundaries (GB) leads to a number of phenomenon such as changes in interface structure,mobility,cohesion etc.Recent experimental investigations on interfacial segregation in steels are based on microstructural…
The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segregation, neglecting interstitial segregation due to its…
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…