Determination of Lennard-Jones type potential for Fe-Pd phase

T. Horiuchi, H. Uzawa, M. Igarashi, F. Abe, T. Mohri

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


Lennard-Jones type pair-wise atomic interaction energies for Fe-Fe, Fe-Pd and Pd-Pd are derived from extrapolated thermodynamic and structural data of pure elements and an ordered compound. In order to estimate the values at zero Kelvin, extrapolation was performed with the aid of thermodynamic database. Also, additional measurement of ordering energy was attempted by Differential Scanning Calorimetry to determine the L10-disorder transition temperature. The resultant pair interactions are combined with the Cluster Variation Method and the concentration dependency of heats of formation at 1565 K was calculated. In addition, the phase boundary for L10-disorder was obtained. Fairly good agreements with experimental results are achieved.

Original languageEnglish
Pages (from-to)3-14
Number of pages12
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Issue number1
Publication statusPublished - 2002 Mar
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications


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