Rhenium-repulsion induced desegregation of nonmetallic impurities and de-embrittling effect on the Ni Σ11 [110] (113) grain boundary

IF 23.2 2区材料科学 Q1 MATERIALS SCIENCE, COMPOSITES Advanced Composites and Hybrid Materials Pub Date : 2025-01-07 DOI:10.1007/s42114-024-01183-z

Yanyan Shi, Hongtao Xue, Gaber A. M. Mersal, Abdulraheem SA Almalki, A. Alhadhrami, Fuling Tang

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Abstract

The material properties can be altered by the unintentional or intentional doping of non-metallic impurities within the grain boundaries (GBs) of nanocrystalline alloys. The segregation behavior and influence on the GB cohesion of non-metallic impurities X (X = B, H, P, N, O, S, and C) in Ni Σ11 [110] (113) GB with and without Re were investigated by first-principles calculations. The results show that the pentahedral interstitial site with the minimum dissolution energy and the least Voronoi volume is the preferential segregation site for X segregation. C, H, N, O, P, and S interstitial segregation leads to GB embrittlement and intergranular fracture. Adding a Re atom in the X-segregated GB layer can induce embrittler O desegregation and strengthen B-, H-, and C-segregated GBs; adding two Re atoms can induce embrittler P, N, S, and C desegregation. The repulsion between X and Re is responsible for the desegregation of X. The findings are of significance in improving the GB brittleness caused by impurities in Ni nanocrystalline alloys.

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铼斥力诱导非金属杂质的反偏析和Ni的去脆化作用Σ11[110]（113）晶界

无意或有意地在纳米晶合金的晶界内掺杂非金属杂质会改变材料的性能。用第一性原理计算方法研究了非金属杂质X （X = B， H， P， N， O， S， C）在Ni Σ11 [110] (113) GB中含Re和不含Re的偏析行为及其对GB内聚力的影响。结果表明，具有最小溶解能和最小Voronoi体积的五面体间隙位是X偏析的优先偏析位。C、H、N、O、P和S的间隙偏析导致GB脆化和晶间断裂。在x偏析的GB层中加入Re原子可以诱导脆化的O反偏析，增强B、H、c偏析的GB；添加两个Re原子可以诱导脆性P、N、S和C的解聚。X与Re之间的斥力是导致X解聚的主要原因。研究结果对改善Ni纳米晶合金中杂质引起的GB脆性具有重要意义。图形抽象

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来源期刊

Advanced Composites and Hybrid Materials Multiple-

CiteScore

26.00

自引率

21.40%

发文量

185

期刊介绍： Advanced Composites and Hybrid Materials is a leading international journal that promotes interdisciplinary collaboration among materials scientists, engineers, chemists, biologists, and physicists working on composites, including nanocomposites. Our aim is to facilitate rapid scientific communication in this field. The journal publishes high-quality research on various aspects of composite materials, including materials design, surface and interface science/engineering, manufacturing, structure control, property design, device fabrication, and other applications. We also welcome simulation and modeling studies that are relevant to composites. Additionally, papers focusing on the relationship between fillers and the matrix are of particular interest. Our scope includes polymer, metal, and ceramic matrices, with a special emphasis on reviews and meta-analyses related to materials selection. We cover a wide range of topics, including transport properties, strategies for controlling interfaces and composition distribution, bottom-up assembly of nanocomposites, highly porous and high-density composites, electronic structure design, materials synergisms, and thermoelectric materials. Advanced Composites and Hybrid Materials follows a rigorous single-blind peer-review process to ensure the quality and integrity of the published work.