High-pressure synthesis and energetics of MgCu with a CsCl-type structure

H. Takamura, H. Kakuta, Y. Goto, H. Watanabe, A. Kamegawa, M. Okada

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15 Citations (Scopus)


The novel intermetallic compound of MgCu with a CsCl-type structure has been prepared under high pressure, and its energetics including the enthalpy of formation has been discussed by means of density functional calculations. The MgCu phase with a lattice constant of a=0.3161 nm was prepared by using cubic anvil-type apparatus at 800 ° C under 6 GPa. For the first-principles calculation, a full potential linearized augmented plane wave (FPLAPW) technique was used. The lattice constant obtained as a result of volume optimization showed a good agreement with the observed value with an accuracy of less than 0.3%. From the calculation of the total energy, the enthalpy of formation of the novel MgCu phase was estimated to be - 18.4 kJ/mol. In addition, the MgCu phase decomposed into Mg2Cu and MgCu2 phases at around 520 K with ΔH=-2.2 kJ/mol (exothermic). The calculated ΔH (- 6.4 kJ/mol) also showed a fairly good agreement with the observed value.

Original languageEnglish
Pages (from-to)372-376
Number of pages5
JournalJournal of Alloys and Compounds
Issue numberSPEC. ISS.
Publication statusPublished - 2005 Dec 8


  • Electronic band structure
  • High pressure
  • Hydrogen storage materials
  • Intermetallics
  • Thermal analysis


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