Fig. 4: Evolution and formation mechanism of interstitial Fe atoms. | npj Computational Materials

Fig. 4: Evolution and formation mechanism of interstitial Fe atoms.

From: Insights into defect cluster formation in non-stoichiometric wustite (Fe1−xO) at elevated temperatures: accurate force field from deep learning

Fig. 4

a interstitial Fe atoms in the FeO structure (highlighted in yellow); b temporal evolution of interstitial Fe atoms during structural optimization; c formation process of the typical [10:4] defect; d formation process of the typical [13:4] (Koch–Cohen) defect. Fe atoms are displayed in gray, and O atoms are displayed in red.

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