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<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> Graphical Abstract <p></p>

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

  • 期刊论文

  • 发表日期：

    2025年1月7日

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

摘要

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.

Graphical Abstract