Finite-temperature thermodynamic properties of intermetallics in the Mg-Ca-Sn system via first-principles methods

Raymundo Arroyave, Munekazu Ohno, Rainer Schmid-Fetzer, Zi-kui Liu

Research output: Chapter in Book/Report/Conference proceedingConference contribution

5 Scopus citations

Abstract

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.

Original languageEnglish (US)
Title of host publicationMagnesium Technology
Pages429-434
Number of pages6
StatePublished - May 5 2006
EventTMS 2006 Annual Meeting - Magnesium Technology - San Antonio, TX, United States
Duration: Mar 12 2006Mar 16 2006

Publication series

NameMagnesium Technology
Volume2006
ISSN (Print)1545-4150

Other

OtherTMS 2006 Annual Meeting - Magnesium Technology
CountryUnited States
CitySan Antonio, TX
Period3/12/063/16/06

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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    Arroyave, R., Ohno, M., Schmid-Fetzer, R., & Liu, Z. (2006). Finite-temperature thermodynamic properties of intermetallics in the Mg-Ca-Sn system via first-principles methods. In Magnesium Technology (pp. 429-434). (Magnesium Technology; Vol. 2006).