The stabilization effect of the substituted atoms and the magnetism for intermetallic compounds YFe12−x V x

Abstract

Based on the density functional theory (DFT), using linearized augmented plane wave and improved local orbital (APW+lo), the structures and energies of Y, Fe, V, FeV, YFe 12−x V x , and Y 2 Fe 17 are optimized and calculated. It is explained that the pure YFe 12 with ThMn 12 -type structure does not exist, and replacing a small fraction of vanadium can stabilize the structure. The local magnetic moments reveal that the decrease of magnetization of YFe 12−x V x does not only correspond to a simple dilution of the iron sublattice magnetization, but also reduce the Fe moments as well with increasing vanadium content. YFe 12−x V x , density functional theory (DFT), magnetic moment, stabilization PACS: 71.15.Mb, 75.10.Lp, 75.50.Bb

First-Principles Study of Phase Stability and Solubility in Fe-RE (Y, La, Ce) Alloys

“…For In the case of Fe 17 RE 2 , consistent with the previous studies [22,23] , the formation enthalpies of Ni 17 Th 2 -type (hP38) structure are lower than that of Zn 17 Th 2 -type (hR19) structure, which indicates that the former structure is stable for both Fe-Y and Fe-Ce compounds. The formation enthalpy of Fe 12 Y.tI26 (ThMn 12 -type structure) is -0.968 eV, comparable to the reported value [24] . In the case of Fe 12 Ce.tI26, the formation enthalpy (0.083eV) is in good agreement with reported value of 0.11 eV [25] , and this positive value indicates that Fe 12 Ce is unstable and cannot be formed under normal conditions.…”

“…In the case of Fe 12 Ce.tI26, the formation enthalpy (0.083eV) is in good agreement with reported value of 0.11 eV [25] , and this positive value indicates that Fe 12 Ce is unstable and cannot be formed under normal conditions. It is noteworthy that from the calculations, [24] -0.968 -0.973 [24] Fe17Y2 P63/mmm hP38 a=0.8370, c =0.8140 a=0.8471, c=0.8309 [23] -1.209…”

Virtual front tracking cellular automaton modeling of isothermalβtoαphase transformation with crystallography preferred orientation of TA15 alloy

“…is the pre-exponential factor, M is the average interface kinetic coefficient, δ k = 0.06 is the kinetic anisotropy factor, R = 8.31 J mole −1 K −1 is the gas constant, Q = 18 000 J mole −1 is the activation energy of solute atomic migration across the interface, T is temperature in Kelvins, V a = 1.0595 × 10 −5 m 3 mole −1 [20] is the molar volume of Ti in the α phase, N a = 6.02 × 10 23 mole −1 , and ν D is the Debye frequency for which the order of magnitude is about 5 × 10 13 s −1 for metals [21]. M(θ) is the interface kinetics coefficient.…”