Magnetic behavior of Fe sites in Fe–Mo–Al alloys: The role of the first neighborhood

Ab initio study of the anomalous volume-composition dependence in Fe–Al alloys

“…not only those that minimize the formation energy for a given Al concentration) are shown in coordination sphere is also in agreement with previous theoretical calculations (e.g., [9] or [15]). …”

“…Similarly, through the combination of the full potential-linear augmented plane wave and cluster expansion method, the metastable phase diagram of the body-centered cubic-based ordering equilibria in the FeeAl system has been calculated by Gonzales-Ormeño et al [14] including the spin polarization of Fe in the thermodynamic model. In another paper by Gonzales-Ormeño et al [15], the influence of the nearest neighborhood on the magnetic behavior at Fe sites in bcc-based FeeAl, FeeMo, and FeeAleMo alloys was studied.…”

Electron theoretical investigation of the stability of the B2-TiFe compound

“…Ab initio lattice parameters and magnetic moments are quite reliable when compared with available experimental values and allow to draw important conclusions about the physics involved in the stabilization of these compounds [31,36,37]. Ab initio formation energy values are less precise, but usually agree within 10% accuracy with available experimental data, for exam- 3 After changing the reference state to paramagnetic BCC-Fe and BCC-Ti (see details in Ref.…”

Embedded atom method study of the interaction between point defects in iron aluminides: Triple defects

“…Ab initio results, in the framework of the density functional theory (DFT), usually indicate that the formation energy of such defect is too high (see [22] and references therein) and that, therefore, its equilibrium concentration should be negligible in the alloy. Two points should be discussed in this context: first of all, the applicability of the DFT to Fe-Al alloys is still a controversial issue [23][24][25][26][27][28] and particularly the influence of nearest neighbour aluminium atoms on suppressing the magnetic moment of iron seems to be underestimated by the actual implementations of the DFT [29,30]. This influence is likely to play a significant role in the formation energy of V Al vacancies.…”