Theoretical study of thermal stability of α″-Fe16N2 against other iron nitrides

Peter Stoeckl, Przemyslaw W Swatek, Jian Ping Wang

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α″-Fe16N2 has been investigated as one of promising candidates for environment-friendly magnets. While giant saturation magnetization has previously been experimentally observed in α″-Fe16N2, its magnetic anisotropy and structural stability leave room for improvement. Recent theoretical studies have considered alloying Fe16N2 with various elements to improve the magnetic properties and/or stability against decomposition. However, estimates of stability in particular are typically restricted to simple ground-state-energy comparisons, i.e. effectively taken at 0 K. For a more practical measure of stability, we therefore extend ground-state energies, obtained with the plane-wave density-functional theory code Quantum ESPRESSO, with appropriate empirical and/or statistical corrections to obtain free energies at arbitrary temperature. We then compare the stability of Fe16N2 against the neighboring phases in the Fe-N binary system, to estimate the range of temperatures at which it is stable. We compare against experimental observations of the Fe-N phase diagram.

Original languageEnglish (US)
Article number015047
JournalAIP Advances
Issue number1
StatePublished - Jan 1 2024

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