Enthalpies of formation of magnesium compounds from first-principles calculations

Hui Zhang, Shunli Shang, James E. Saal, Arkapol Saengdeejing, Yi Wang, Long Qing Chen, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

145 Citations (Scopus)


An energetics database of binary magnesium compounds has been developed from first-principles calculations. The systems investigated include Mg-X (X = As, Ba, Ca, Cd, Cu, Dy, Ga, Ge, La, Lu, Ni, Pb, Sb, Si, Sn and Y). The calculated lattice parameters and enthalpies of formation of binary compounds in these systems are compared with both experimental data and thermodynamic databases.

Original languageEnglish
Pages (from-to)878-885
Number of pages8
Issue number11
Publication statusPublished - 2009 Nov
Externally publishedYes


  • A. Intermetallics, miscellaneous
  • B. Thermodynamic and thermochemical properties
  • E. Ab initio calculations

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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