A density-functional study of the phase
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Jörg Von Appen; Bernhard Eck; Richard Dronskowski
📂
Article
📅
2010
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John Wiley and Sons
🌐
English
⚖ 608 KB
## Abstract The phase diagram of (Fe~1−__x__~ Mn~__x__~)~3~C has been investigated by means of density‐functional theory (DFT) calculations at absolute zero temperature. The atomic distributions of the metal atoms are not random‐like as previously proposed but we find three different, ordered regio