TY - GEN
T1 - Finite-temperature thermodynamic properties of intermetallics in the Mg-Ca-Sn system via first-principles methods
AU - Arroyave, Raymundo
AU - Ohno, Munekazu
AU - Schmid-Fetzer, Rainer
AU - Liu, Zi Kui
PY - 2006
Y1 - 2006
N2 - 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.
AB - 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.
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M3 - Conference contribution
AN - SCOPUS:33646161213
SN - 0873396200
SN - 9780873396202
T3 - Magnesium Technology
SP - 429
EP - 434
BT - Magnesium Technology
T2 - TMS 2006 Annual Meeting - Magnesium Technology
Y2 - 12 March 2006 through 16 March 2006
ER -