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

Dan Fors (Institutionen för teknisk fysik, Material- och ytteori) ; Göran Wahnström (Institutionen för teknisk fysik, Material- och ytteori)
Journal of Applied Physics (0021-8979). Vol. 109 (2011), 11,
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: generalized gradient approximation, initio molecular-dynamics, transition-metal carbides, total-energy calculations, z-phase, cr(v,nb)n, wave basis-set, ab-initio, interface energetics, crystal-structure, ferritic steels

Denna post skapades 2011-08-08. Senast ändrad 2017-06-28.
CPL Pubid: 143861


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