fig8

From: Integrating computational materials science and materials informatics for the modeling of phase stability

Figure 8. First-principles calculation results and analysis from Das et al.^[100], Söderlind et al.^[101], Gavrikov et al.^[102]. (A) Calculated magnetocrystalline anisotropy and formation energies of the SmCo_5-xFe_x phase as a function of Fe content. (B) Calculation and experimental results of formation energies as a function of the number of 3d electrons. (C) Concentration diagram of the heat of formation (ΔH_f) of Sm(Co_1-x-yFe_xNi_y)₅ for equiprobably distributed 3d ions at 2c and 3g sites. (D) ΔH_f of Sm(Co_1-x-yFe_xNi_y)₅ for selectively distributed Co/Ni (2c) and Fe (3g) 3d ions. The graded blue regions in (C) and (D) correspond to the negative values of the heat of formation.