Related papers: Grain boundary segregation of light elements and t…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. Grain boundaries (GBs) play a critical role in this…
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…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
The details of the temper embrittlement mechanism in steels caused by impurities are unknown. Especially from an atomistic point of view, there are still open questions regarding their interactions with alloying elements such as Ni, Cr, and…
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…
Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a…
Grain boundary embrittlement occurs when a solute enriches at a grain boundary and lowers its cohesive energy. While grain boundary enrichment is often attributed to equilibrium segregation effects, most models of embrittlement consider…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular method to thermodynamically stabilize nanocrystalline structures. However, the impact of varied GB crystallographic character on solute segregation has…
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…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
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…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
The embrittlement of metallic alloys by liquid metals leads to catastrophic material failure and severely impacts their structural integrity. The weakening of grain boundaries by the ingress of liquid metal and preceding segregation in the…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…