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 language | English |
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Pages (from-to) | 3484-3487 |
Number of pages | 4 |
Journal | Journal of Non-Crystalline Solids |
Volume | 353 |
Issue number | 32-40 |
DOIs | |
Publication status | Published - 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
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Materials Chemistry