Finite-temperature thermodynamic properties of intermetallics in the Mg-Ca-Sn system via first-principles methods
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In this work, the thermodynamic properties of several intermetallic compounds in the Mg-Ca-Sn system are calculated via first-principles methods based on density functional theory. The harmonic approximation is used to take into account the contributions from vibrational degrees of freedom, DOF. Thermal lattice expansion on the total free energies of the compounds is taken into account via the quasi-harmonic approach. To illustrate the incorporation of the first-principles calculations into a CAL-PHAD model, the Mg-Ca system is reassessed and compared with previous models.
author list (cited authors)
Arroyave, R., Ohno, M., Schmid-Fetzer, R., & Liu, Z.