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

Materials Science