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<p>Second period elements (B, C, N, and O) usually appear at the grain boundary (GB) and strongly affect the mechanical performance in austenitic stainless steels. Therefore, it is significant to investigate the effect of solute elements (B, C, N, and O) on the GB. The first-principles calculation based on the density function theory was applied to explore the effect of B, C, N, and O on γ-Fe Σ5 (210)[001] GB. The GB energy, the segregation energy, the Voronoi volume, and the theoretical tensile test were calculated to investigate the segregation behavior and the strengthening effect. The structural change and electronic evolution were also investigated by bond change, charge density distribution, and density of states. The results show that B is favored to segregate at the capped trigonal prism (CTP) position with a large void and has a strengthening effect on the GB strength, while O and N are preferred to locate at the octahedral (OCT) site and have an embrittling effect on GB cohesion. C can segregate at both the CTP site and the OCT location with little energy difference. As C segregates at the OCT site, it is beneficial for GB strength. However, it is detrimental at the CTP position. It can be seen that the influence of solutes is closely related to the element type and segregated position.</p>

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Effect of solute elements (B, C, N, O) on γ-Fe Σ5 (210)[001] grain boundary: a first-principles study

  • 期刊论文

  • 发表日期：

    2025年4月23日

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  • Ying Xu,
  • Ya-nan Xu,
  • Wei-gang Cao,
  • Xin Meng,
  • Fu-cheng Zhang,
  • Xiao-mei Lv

摘要

Second period elements (B, C, N, and O) usually appear at the grain boundary (GB) and strongly affect the mechanical performance in austenitic stainless steels. Therefore, it is significant to investigate the effect of solute elements (B, C, N, and O) on the GB. The first-principles calculation based on the density function theory was applied to explore the effect of B, C, N, and O on γ-Fe Σ5 (210)[001] GB. The GB energy, the segregation energy, the Voronoi volume, and the theoretical tensile test were calculated to investigate the segregation behavior and the strengthening effect. The structural change and electronic evolution were also investigated by bond change, charge density distribution, and density of states. The results show that B is favored to segregate at the capped trigonal prism (CTP) position with a large void and has a strengthening effect on the GB strength, while O and N are preferred to locate at the octahedral (OCT) site and have an embrittling effect on GB cohesion. C can segregate at both the CTP site and the OCT location with little energy difference. As C segregates at the OCT site, it is beneficial for GB strength. However, it is detrimental at the CTP position. It can be seen that the influence of solutes is closely related to the element type and segregated position.