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.
cr(v
nb)n
initio molecular-dynamics
interface energetics
ab-initio
wave basis-set
generalized gradient approximation
ferritic steels
crystal-structure
z-phase
transition-metal carbides
total-energy calculations
Author
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 113709Subject Categories
Other Engineering and Technologies
DOI
10.1063/1.3573392