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

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Abstract

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.

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Acknowledgments

The calculations in this study were performed on Numerical Materials Simulator at NIMS. The authors also thank the staff of the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University for their support in using the Hitachi SR-16000 supercomputing facilities. This work was partially supported by JSPS KAKENHI Grant Number 15H04117 and the A-USC Technology Development Project supported by a grant from the Ministry of Economy, Trade, and Industry of Japan.

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Authors and Affiliations

  1. National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan

    Ryoji Sahara (Principal Researcher), Tetsuya Matsunaga (Researcher) & Hiromichi Hongo (Principal Engineers)

  2. Creep Resistant Materials Group, Materials Reliability Unit, Environment and Energy Materials Division, National Institute for Materials Science (NIMS), Tsukuba, Japan

    Masaaki Tabuchi (Group Leader)

Authors
  1. Ryoji Sahara
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  2. Tetsuya Matsunaga
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  3. Hiromichi Hongo
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  4. Masaaki Tabuchi
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Correspondence to Ryoji Sahara.

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Manuscript submitted June 14, 2015.

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Sahara, R., Matsunaga, T., Hongo, H. et al. Theoretical Investigation of Stabilizing Mechanism by Boron in Body-Centered Cubic Iron Through (Fe,Cr)23(C,B)6 Precipitates. Metall Mater Trans A 47, 2487–2497 (2016). https://doi.org/10.1007/s11661-016-3397-7

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  • DOI: https://doi.org/10.1007/s11661-016-3397-7

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