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Reassessment of the Mg–Ge binary system using CALPHAD supported by first-principles calculation

  • Huanli Yan , Yong Du , Liangcai Zhou , Honghui Xu , Lijun Zhang and Shuhong Liu
Published/Copyright: June 11, 2013
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 101 Issue 12

Abstract

The Mg–Ge system is reassessed by means of the CALPHAD approach, supplemented with first-principles calculation. All of the experimental phase diagram and thermodynamic data available in the literature are critically reviewed and assessed by using thermodynamic models for the Gibbs energies of individual phases. Two models, the substitutional solution model and associate solution model, are employed to describe the Gibbs energy of the liquid phase. The enthalpy of formation for Mg2Ge is calculated by first-principles calculation with a desire to clarify the discrepancies in the literature data reported for the enthalpies of formation. Two sets of self-consistent thermodynamic parameters for the Mg–Ge system are finally obtained, with a substitutional solution model or associate solution model for the liquid phase. Some improvements have been made, compared with the previous assessments.

Keywords: Mg-Ge system; Thermodynamic modeling; First-principles calculation
* Correspondence address, Professor Dr. Yong Du, State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, 410083, P. R. China. Tel.: +86 0731 8883 6213, Fax: +86 0731 8871 0855. E-mail:

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Received: 2009-10-28
Accepted: 2010-10-4
Published Online: 2013-06-11
Published in Print: 2010-12-01

© 2010, Carl Hanser Verlag, München

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https://doi.org/10.3139/146.110436
Keywords for this article
Mg-Ge system; Thermodynamic modeling; First-principles calculation

Articles in the same Issue

  1. Basic
  2. High-temperature in-situ microscopy during stress-induced phase transformations in Co49Ni21Ga30 shape memory alloy single crystals
  3. Contents
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  8. Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the Ni-Al system
  9. Experimental investigation of the Zn–Fe–V system at 450°C
  10. Time resolved X-ray imaging of eutectic cellular patterns evolving during solidification of ternary Al–Cu–Ag alloys
  11. Reassessment of the Mg–Ge binary system using CALPHAD supported by first-principles calculation
  12. A quantitative modeling of the unloading behavior of metals during a tensile test
  13. A technique for diameter enlargement in SiC crystal growth
  14. Applied
  15. Thermal and chemical stability of Cr2AlC in contact with α-Al2O3 and NiAl
  16. Microstructure and mechanical properties of Zn25Al3Cu based composites with large Al2O3 particles at room and elevated temperatures
  17. An investigation on Incoloy800-SS304 clad plate by explosive welding
  18. Effect of grain boundary precipitates on vibration damping of FeüCrüMgüAl/Si alloy
  19. Adsorption of metal ions on magnetic carbon nanomaterials bearing chitosan-functionalized silica
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