Abstract:The thermodynamic properties for bcc-Fe were predicted by combination of the first-principles calculations, the quasiharmonic approximation, the CALPHAD method and the Weiss molecular field theory. The hybrid method considers the effects of the lattice vibration, electron, intrinsic magnetism and external magnetic fields on the thermodynamic properties at finite temperature. Combined with experimental data, the calculated heat capacity without external magnetic fields was used to verify the validity of the hyb… Show more
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