A Semi-Empirical Parameterization of Interatomic Interactions Based on the Statistical-Thermodynamic Analysis of the Data on Radiation Dif-fraction and Phase Equilibria in F.C.C.-Ni–Fe Alloys
Using both the statistical-thermodynamics methods within the scope of the selfconsistent field approximation and the diffraction data on coherent (or diffuse) scattering of X-rays (or thermal neutrons) from (dis)ordered f.c.c.-Ni–Fe alloys of various compositions, the estimation of interatomic interactions (including their magnetic contribution) and their temperature– concentration dependences were obtained. Based on the static concentration-wave representation, the expressions for configuration free energies of L12-Ni3Fe-type permalloy, L10-NiFe-type elinvar and L12-Fe3Ni-type invar were analyzed, considering explicit expressions for configuration entropies of atomic and magnetic subsystems with their configuration internal energies. Phase diagram of a system at issue was plotted within the field of the presence of f.c.c.-Ni–Fe alloys; their phase boundaries, equilibrium (static) properties near critical points (order parameter, etc.), and possible microstructures developed by composition-controlled magnetic transitions and/or order–disorder constant-composition solid–solid phase transformations were discussed. The obtained results were compared with available experimental data.
J. Čermák and I. Stloukal
S.M. Bokoch and V. A. Tatarenko, "A Semi-Empirical Parameterization of Interatomic Interactions Based on the Statistical-Thermodynamic Analysis of the Data on Radiation Dif-fraction and Phase Equilibria in F.C.C.-Ni–Fe Alloys", Solid State Phenomena, Vol. 138, pp. 303-318, 2008