Differentiating two high-pressure phases of Fe3N: a first-principles study

Maribel Núñez Valdez1,2
1Helmholtz Zentrum Potsdam (GFZ)
2Goethe-Universität Frankfurt

Most of the iron nitride compounds of the type FexN are unstable at ambient pressure and temperature. However, Fe-rich nitrides can be synthesized in a high pressure confined environment. Using a large volume press and X-ray diffraction in combination with scanning electron microscopy techniques, two high pressure phases of Fe3N were observed with symmetries P6322 and P312 [1]. Here we use first-principles calculations based on density functional theory (DFT) to study the structural, electronic, and phase stability properties as a function of pressure of these two iron nitride modifications. The exploration and understanding of high-energy density nitride materials is important as many of them exhibit remarkable technological applications due to their hardness, superconductivity or mechanical traits.

  1. Serghiou et al., High Press. Res. 35, 28-36, (2015). doi:10.1080/08957959.2014.996561