Related papers: Segregation-induced changes in grain boundary cohe…
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…
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…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Yttrium and its alloys are promising materials for high-tech applications, particularly in aerospace and nuclear reactors. The doping of metallic elements at grain boundaries can significantly influence the stability, strength, and…
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…
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…
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…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on…
We examine the interaction between precipitates and grain boundaries, which undergo shear-coupled motion. The elastic problem, emerging from grain boundary perturbations and an elastic mismatch strain induced by the precipitates, is…
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…
We consider the stability of precipitates formed at grain boundaries (GBs) by radiation-induced segregation in dilute alloys subjected to irradiation. The effects of grain size and misorientation of symmetric-tilt GBs are quantified using…
Models of grain boundary energy are essential for predicting the behavior of polycrystalline materials. Typical models represent the minimum boundary energy as a function of macroscopic boundary parameters. An energy model may allow for…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5…
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…
The formation of helium cavities in coarse-grained materials produces hardening proportional to the number density and size of the cavities and due to the interaction of dislocations with intragranular helium defects. In nanostructured…
A systematics of grain boundary (GB) segregation transitions and critical phenomena has been derived to expand the classical GB segregation theory. Using twist GBs as an example, this study uncovers when GB layering vs. prewetting…
Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that…
Grain boundary (GB) migration accompanied by Cr depletion is widely observed in Alloy 690 and is closely linked to intergranular degradation and stress corrosion cracking. However, the fundamental driving force for GB migration and its link…