相关论文: Interstitial segregation has the potential to miti…
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…
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 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…
The local variation of grain boundary atomic structure and chemistry caused by segregation of impurities influences the macroscopic properties of poylcrystalline materials. Here, the effect of co-segregation of carbon and boron on the…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
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…
Based on ab-initio simulations, we report on the nature of principally different mechanisms for interaction of Mg and Zn atoms with grain boundaries in Al alloys leading to different morphology of segregation. The Mg atoms segregate in…
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…
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 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…
Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in…
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…
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…
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…
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…
First-principles calculations were carried out to study the segregation behavior of Mg, and Cu and their effect on the energy and mechanical properties of different Al grain boundaries (GBs). Four symmetrical tilt GBs were selected for…
Alloying a material and hence segregating solutes to grain boundaries is one way to tailor a material to the demands of its application. Direct observation of solute segregation is necessary to understand how the interfacial properties are…
Zn induced liquid metal embrittlement (LME) is a major concern in particular for advanced high strength steels, which often contain a significant amount of austenite compared to established steel grades. Using density functional theory…
A giant Zn segregation transition is revealed using CALPHAD-integrated density-based modelling of segregation into Fe grain boundaries (GBs). The results show that above a threshold of only a few atomic percent Zn in the alloy, a…
Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute…