Figure 3
Lattice parameter dependencies on concentration of Al in the Fe–Al compounds computed with mMTP and DFT, and obtained experimentally (the experimental data are taken from Ref.39). The theoretical (mMTP and DFT) lattice parameters are close to each other: the maximum error in their prediction is 0.014 Å. Both the theoretical and the experimental dependencies of lattice parameters on Al concentration are anomalous: they are nonlinear at more than 18.75 % of Al concentration (at more than 31.25 % for the crushed samples).
