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The thermodynamic and physical properties of the Laves phase Fe2Mo have beeninvestigated using the finite-temperature quantum mechanical calculationswithin the frame of the density functional theory (DFT). All relevant freeenergy contributions including electronic, vibrational and magnetic excitationsare considered. The quasi-harmonic Debye - Gruneisen theory is used. In thiswork, a new method of searching a thermal expansion path of compounds isproposed. It allows to reduce the problem to a one-dimensional case andminimize the free energy in one variable, in volume. The heat capacity, thermalexpansion, elastic constants and bulk modulus are modelled. The calculatedresults analyzed and are in an agreement with the available experimental data.It is shown that magnetic entropy must be considered on equal footing withvibrational and electronic energies to reliably predict stability of Fe2Mo.

Influence of magnetic entropy on stability and thermodynamic properties of Laves phase Fe2Mo from first principles