A theoretical study of the thermodynamic properties of YMgX4 (X=Co, Ni, Cu) compounds

The stability, electronic structures, elastic and thermal properties of the ternary YMgX4 (X=Co, Ni, Cu) compounds are investigated by first principle calculations in combination with the quasi-harmonic Debye model. The three compounds are predicted to be stable according to the formation enthalpies (ΔH), elastic constants (cij) and phonon dispersion models. The elastic constants and polycrystalline elastic moduli reveal the relatively low anisotropy of these compounds. The electronic structures and bonding characters are analyzed by the electron densities of states and difference charge densities in the (110) plane. The comparisons between the phonon density of state and the quasi-harmonic Debye model imply the heat capacities (Cv) and vibrational entropies (S) are close for YMgCo4 and YMgCu4, whereas large deviation for YMgNi4. A possible reason is that YMgNi4 has the slightly strong directional bondings, relative to YMgCo4 and YMgCu4.