Transferable individual local pseudopotential for expanded liquid metals

B. Grosdidier, M. S. Al-Busaidi, S. M. Osman

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The evanescent-core individual EC(I) local pseudopotential proposed by Fiolhais et al., which was originally developed for solid state, is transferred into the expanded liquid state for Na, K, Rb and Cs. The dominant parameters R and α of EC(I) pseudopotential are made density dependent with the help of two conditions: (1) the stabilized jellium model with respect to the average valance-electron density parameter rs, (2) the enthalpy of the liquid should equal to realistic values at the same rs prediction of the stabilized jellium with effective valance Z* equals to one. We test the validity of our method by consulting the computer simulation effective pair-potential at melting point and the empirical entropy at the whole temperature range available for expanded liquids Na, K, Rb and Cs.

Original languageEnglish
Pages (from-to)3484-3487
Number of pages4
JournalJournal of Non-Crystalline Solids
Volume353
Issue number32-40
DOIs
Publication statusPublished - Oct 15 2007

Keywords

  • Electrical and electronic properties
  • Liquid alloys and liquid metals
  • Liquid crystals and molecular liquids
  • Modeling and simulation

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

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