Electronic structure and magnetic ordering on the (001) surfaces of FeAl, CoAl and NiAl alloys with bulk B2-structure

The effect of interstitial hydrogen on the electronic structure of the B2 FeAl alloy

“…Figure 2a shows the Total DOS for the B2 FeAl structure. The DOS is similar to that reported previously [15][16][17][18][19][20][21][22][23][24][25][50][51][52][53][54][55][56]. calculations [54,57] have pointed out to the formation of a pseudo band gap at the top of the 3d-band [23,58,59].…”

“…The Fe-Fe bond is weakened only 15%, a situation that is quite different to the 70% decrease in the bond strength for pure BCC Fe when H is absorbed [56,60]. It seems that Al protects the Fe-Fe bond and this effect could be suitable to mitigate the well-known phenomena of H embrittlement in low carbon steels.…”

The changes in the electronic structure of B2 FeAl alloy with a Fe antisite and absorbed hydrogen

“…The total DOS for the perfect B2 FeAl structure is similar to that reported previously [9][10][11][12][13][14][15][16][17][18][27][28][29][30][31][32][33][34]. First principles calculations have mentioned the formation of a pseudo-band gap at the top of the 3d band [33,35].…”

X-ray photoelectron spectroscopic study of ordered stoichiometric FeAl fractured in situ

“…This difference can be explained by magnetic ordering of the surface-slab layers. Ostroukhov et al calculated the electronic structure of (0 0 1) surfaces of FeAl using the scalar-relativistic, spin-polarized FLAPW method [23]. They obtained that the magnetic moment for Fe in the first layer was 2.757 B , and that the magnetic moments of the inner layers decrease sharply towards the bulk.…”