Effect of Cr, Mo, and Nb additions on intergranular cohesion of ferritic stainless steel： First-principles determination

Effects of Cr, Mo, and Nb on the ferritic stainless steel ]2（210） grain boundary and intragranularity are investigated using the first-principles principle. Different positions of solute atoms are considered. Structural stability is lowered by Cr doping and enhanced by Mo and Nb doping. A ranking on...

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Bibliographic Details
Published in:Chinese physics B 2014-03, Vol.23 (3), p.457-462
Main Author: 李春霞 党随虎 王丽萍 张彩丽 韩培德
Format: Article
Language:English
Subjects:
Chromium
Cohesion
Doping
Embrittlement
Ferritic stainless steels
Grain boundaries
Islands
Niobium
凝聚力
晶界脆化
溶质原子
第一性原理
钼
铁素体不锈钢
铌掺杂
铬掺杂
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Summary:Effects of Cr, Mo, and Nb on the ferritic stainless steel ]2（210） grain boundary and intragranularity are investigated using the first-principles principle. Different positions of solute atoms are considered. Structural stability is lowered by Cr doping and enhanced by Mo and Nb doping. A ranking on the effect of solute atoms enhancing the cohesive strength of the grain boundary, from the strongest to the weakest is Cr, Mo, and Nb. Cr clearly prefers to locate in the intragranular region of Fe rather than in the grain boundary, while Mo and Nb tend to segregate to the grain boundary. Solute Mo and Nb atoms possess a strong driving force for segregation to the grain boundary from the intragranular region, which increases the grain boundary embrittlement. For Mo- and Nb-doped systems, a remarkable quantity of electrons accumulate in the region close to Mo （Nb）. Therefore, the bond strength may increase. With Cr, Mo, and Nb additions, an anti-parallel island is formed around the center of the grain boundary.
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/23/3/037102