Theoretical Investigation of Stabilizing Mechanism by Boron in Body-Centered Cubic Iron Through (Fe,Cr)23(C,B)6 Precipitates

Ryoji Sahara, Tetsuya Matsunaga, Hiromichi Hongo, Masaaki Tabuchi

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)


Small amounts of boron improve the mechanical properties in high-chromium ferritic heat-resistant steels. In this work, the stabilizing mechanism by boron in body-centered cubic iron (bcc Fe) through (Fe,Cr)23(C,B)6 precipitates was investigated by first-principles calculations. Formation energy analysis of (Fe,Cr)23(C,B)6 reveals that the compounds become more stable to elemental solids as the boron concentration increases. Furthermore, the interface energy of bcc Fe(110) || Fe23(C,B)6(111) also decreases with boron concentration in the compounds. The decreased interface energy caused by boron addition is explained by the balance between the change in the phase stability of the precipitates and the change in the misfit parameter for the bcc Fe matrix and the precipitates. These results show that boron stabilizes the microstructure of heat-resistant steels, which is important for understanding the origins of the creep strength in ferritic steels.

Original languageEnglish
Pages (from-to)2487-2497
Number of pages11
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Issue number5
Publication statusPublished - 2016 May 1
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys


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