Journal of Materials Science

, Volume 46, Issue 12, pp 4206–4215 | Cite as

First-principles study of structure, vacancy formation, and strength of bcc Fe/V4C3 interface

  • Kaoru NakamuraEmail author
  • Toshiharu Ohnuma
  • Takashi Ogata
IIB 2010


Voids are representative of the damage process in both creep and ductile fractures. Although the matrix/precipitate interface has been considered the preferential nucleation site for voids, the relationship between the atomic structure of this interface and the nucleation mechanism of a void has never been sufficiently investigated. In this study, the bcc Fe/V4C3 interface is selected as a model interface between a matrix and precipitate. The vacancy formation energy and intrinsic mechanical strength at this interface are investigated using a first-principles calculation because they should be related with the nucleation of creep and ductile voids, respectively. Within the considered interface, the Fe vacancy is found to be dominant. When the Baker–Nutting orientation relationship is satisfied at the interface, the calculated intrinsic mechanical strength of the interface is 23.8 GPa. However, when the geometric coherence at the interface is low as compared to that of the Baker–Nutting orientation relationship, it is found that the interfacial mechanical strength is significantly weakened. At each interface, it is found that the back-bond of the interface determined the interfacial strength because of the strongly bonded Fe–C on the interface. The nucleation mechanism of a void at the matrix/precipitate interface is discussed based on the present findings. It is suggested that local decohesion at the matrix/precipitate interface should be the origin of the nucleation of a ductile void.


High Resolution Transmission Electron Microscope Orientation Relationship Vanadium Carbide Vacancy Formation Energy Energetic Stability 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • Kaoru Nakamura
    • 1
    Email author
  • Toshiharu Ohnuma
    • 1
  • Takashi Ogata
    • 1
  1. 1.Central Research Institute of Electric Power IndustryYokosukaJapan

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