First-principles investigation of the stability of MN and CrMN precipitates under coherency strains in alpha-Fe (M = V, Nb, Ta)
Journal article, 2011

We perform a systematic ab initio study of the interface energetics of thin coherent rocksalt (nacl) structured MN and tetragonal CrMN films in bcc Fe (M = V, Nb, Ta), motivated by the vital role of MN and CrMN precipitates for the long-term creep resistance in 9%-12%Cr steels. The similarities and differences in the work of separations and the elastic costs for the coherency strains are identified, and the possibility for formation of coherent films are discussed. Our findings provide valuable information of the interface energetics, which in continuation can be combined with thermodynamical modeling to obtain a better understanding of the initial nucleation stage of the MN and CrMN precipitates, and their influence on the long-term microstructural evolution in 9%-12%Cr steels.



initio molecular-dynamics

interface energetics


wave basis-set

generalized gradient approximation

ferritic steels



transition-metal carbides

total-energy calculations


Dan Fors

Chalmers, Applied Physics, Materials and Surface Theory

Göran Wahnström

Chalmers, Applied Physics, Materials and Surface Theory

Journal of Applied Physics

0021-8979 (ISSN) 1089-7550 (eISSN)

Vol. 109 11 113709

Subject Categories

Other Engineering and Technologies



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