Effects of hydrogen absorption on physical properties of γ′-Fe4N

Ab initio calculations (VASP) are performed on hydrogen containing Fe4N:Fe4NHn,n=0,1,2,3. Effects of hydrogen on structural and magnetic properties are pointed out. For n=3 the calculated magnetization (177 emu/g) is close to the experimental value obtained from oxalate precursors in fluidized bed reactors. From this result, we show some drawbacks of this solid state method of synthesis for Fe4N magnetic particles.