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- W2077110876 abstract "Formation energies of nitrogen (N)/vacancy (v) monomers, N–N and N–v dimers and N–v complexions in an ideal face-centered cubic (fcc) lattice of iron are obtained via DFT calculations. Based on a thermodynamic model, the occupancies of various complexions and the vacancy concentration as a function of the chemical potential of N and temperature T are predicted. We found that increasing the chemical potential or content of N can increase the vacancy concentration considerably, e.g. compared with the case without nitrogen, increasing the N content to 10 at% at 750 K can increase the vacancy concentration by about eight orders of magnitude when a saturated concentration is reached." @default.
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- W2077110876 date "2014-05-16" @default.
- W2077110876 modified "2023-09-25" @default.
- W2077110876 title "DFT study of nitrogen–vacancy complexions in (fcc) Fe" @default.
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