Yanyan Shi, Hongtao Xue, Gaber A. M. Mersal, Abdulraheem SA Almalki, A. Alhadhrami, Fuling Tang
{"title":"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","authors":"Yanyan Shi, Hongtao Xue, Gaber A. M. Mersal, Abdulraheem SA Almalki, A. Alhadhrami, Fuling Tang","doi":"10.1007/s42114-024-01183-z","DOIUrl":null,"url":null,"abstract":"<div><p>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 <i>X</i> (<i>X</i> = 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 <i>X</i> segregation. C, H, N, O, P, and S interstitial segregation leads to GB embrittlement and intergranular fracture. Adding a Re atom in the <i>X-</i>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 <i>X</i> and Re is responsible for the desegregation of <i>X</i>. The findings are of significance in improving the GB brittleness caused by impurities in Ni nanocrystalline alloys.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":7220,"journal":{"name":"Advanced Composites and Hybrid Materials","volume":"8 1","pages":""},"PeriodicalIF":23.2000,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Rhenium-repulsion induced desegregation of nonmetallic impurities and de-embrittling effect on the Ni Σ11 [110] (113) grain boundary\",\"authors\":\"Yanyan Shi, Hongtao Xue, Gaber A. M. Mersal, Abdulraheem SA Almalki, A. Alhadhrami, Fuling Tang\",\"doi\":\"10.1007/s42114-024-01183-z\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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 <i>X</i> (<i>X</i> = 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 <i>X</i> segregation. C, H, N, O, P, and S interstitial segregation leads to GB embrittlement and intergranular fracture. Adding a Re atom in the <i>X-</i>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 <i>X</i> and Re is responsible for the desegregation of <i>X</i>. The findings are of significance in improving the GB brittleness caused by impurities in Ni nanocrystalline alloys.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":7220,\"journal\":{\"name\":\"Advanced Composites and Hybrid Materials\",\"volume\":\"8 1\",\"pages\":\"\"},\"PeriodicalIF\":23.2000,\"publicationDate\":\"2025-01-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advanced Composites and Hybrid Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s42114-024-01183-z\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, COMPOSITES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advanced Composites and Hybrid Materials","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s42114-024-01183-z","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, COMPOSITES","Score":null,"Total":0}
Rhenium-repulsion induced desegregation of nonmetallic impurities and de-embrittling effect on the Ni Σ11 [110] (113) grain boundary
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.
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.
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