Transferable individual local pseudopotential for expanded liquid metals

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

doi:10.1016/j.jnoncrysol.2007.05.101

Transferable individual local pseudopotential for expanded liquid metals

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

^*Corresponding author for this work

Physics

Research output: Contribution to journal › Article › peer-review

7 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 r_s, (2) the enthalpy of the liquid should equal to realistic values at the same r_s 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
Pages (from-to)	3484-3487
Number of pages	4
Journal	Journal of Non-Crystalline Solids
Volume	353
Issue number	32-40
DOIs	https://doi.org/10.1016/j.jnoncrysol.2007.05.101
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

Access to Document

10.1016/j.jnoncrysol.2007.05.101

Cite this

@article{39f0dc71743e43988c5835d338ce3363,

title = "Transferable individual local pseudopotential for expanded liquid metals",

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.",

keywords = "Electrical and electronic properties, Liquid alloys and liquid metals, Liquid crystals and molecular liquids, Modeling and simulation",

author = "B. Grosdidier and Al-Busaidi, {M. S.} and Osman, {S. M.}",

year = "2007",

month = oct,

day = "15",

doi = "10.1016/j.jnoncrysol.2007.05.101",

language = "English",

volume = "353",

pages = "3484--3487",

journal = "Journal of Non-Crystalline Solids",

issn = "0022-3093",

publisher = "Elsevier",

number = "32-40",

}

TY - JOUR

T1 - Transferable individual local pseudopotential for expanded liquid metals

AU - Grosdidier, B.

AU - Al-Busaidi, M. S.

AU - Osman, S. M.

PY - 2007/10/15

Y1 - 2007/10/15

N2 - 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.

AB - 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.

KW - Electrical and electronic properties

KW - Liquid alloys and liquid metals

KW - Liquid crystals and molecular liquids

KW - Modeling and simulation

UR - http://www.scopus.com/inward/record.url?scp=34548588628&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34548588628&partnerID=8YFLogxK

U2 - 10.1016/j.jnoncrysol.2007.05.101

DO - 10.1016/j.jnoncrysol.2007.05.101

M3 - Article

AN - SCOPUS:34548588628

SN - 0022-3093

VL - 353

SP - 3484

EP - 3487

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

IS - 32-40

ER -

Transferable individual local pseudopotential for expanded liquid metals

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this