Formation Energies of the intermetallic compounds at the ground and thermally excited states determined by the ab initio energetic calculation and calorimetric measurement

M. Morishita, H. Yamamoto, S. Shikada, M. Kusumoto, Y. Matsumoto, A. Onoue, N. Nishimura, H. Ohtani

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

To provide for the future progression of the theoretical calculations beyond the adiabatic approximation by taking account of not only the electronic wave functions but also the nuclear wave functions, the formation energy, ΔfEtotal, determined experimentally from the ground state to the thermally excited state is inevitably necessary. In the present study, for each intermetallic compounds of the Mg-Zn and Mg-La binary systems, the standard enthalpy of formation, ΔfH° T, which is defined as the sum of ΔfEtotal and the volume work, pΔfV, was determined from 2 K to high temperature by combining solution calorimetry with heat capacity measurement. Because the pΔfV term for solids is negligibly small, the ΔfEtotal values at T are approximately equal to the measured ΔfH°T values. Thus the ΔfEtotal values obtained extrapolated to 0 K from the data measured near 2 K were consistent with ones obtained by the ab initio FLAPW energetic calculation. Temperature dependences of the Δ fEtotal values were small below 20 K. However, the AfEtotal values over 20 K decreased linearly as a function of temperature due to the enhanced lattice vibration. In the near future, the AfEtotal values obtained in the present study will be used for constructing the nuclear wave functions in solids.

Original languageEnglish
Pages (from-to)2695-2705
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number12
DOIs
Publication statusPublished - 2009 Oct
Externally publishedYes

Keywords

  • Calorimetric measurement
  • FLAPW energetic calculation
  • Formation energy
  • Ground state
  • Thermally excited state

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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