Pair potential trends from the evidence of observed liquid-metal structure factors

K. Hoshino, C. H. Leung, I. L. McLaughlin, S. M M Rahman, W. H. Young

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The direct correlation functions c(r) of the simple liquid metals at their melting temperatures Tm are deduced from the measured structure factors, and the corresponding inter-atomic pair potentials inferred from v(r)=-kBTmc(r). In groups 1 and 2(a), each v(r) shows a pronounced negative minimum close to the preferred near-neighbour distance d (defined by the peak in the radial distribution function). In the remaining groups, the general picture is of v(r) positive at d with a weaker positive minimum beyond. The above features (and some other detail) are shared by potentials calculated using ab initio electron theory (empty-core pseudopotentials, Ichimaru-Utsumi screening), as detailed calculation and comparison show. A modified analysis is also presented in which some allowance is made for the role of the volume dependence of the forces. The qualitative features noted above are largely unchanged but there is no obvious general improvement in the quantitative comparison with the ab initio results.

Original languageEnglish
Article number006
Pages (from-to)787-795
Number of pages9
JournalJournal of Physics F: Metal Physics
Volume17
Issue number4
DOIs
Publication statusPublished - 1987

Fingerprint

liquid metals
Liquid metals
Distribution functions
Melting point
Screening
trends
Electrons
allowances
radial distribution
pseudopotentials
screening
distribution functions
melting
electrons
temperature

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)
  • Metals and Alloys

Cite this

Pair potential trends from the evidence of observed liquid-metal structure factors. / Hoshino, K.; Leung, C. H.; McLaughlin, I. L.; Rahman, S. M M; Young, W. H.

In: Journal of Physics F: Metal Physics, Vol. 17, No. 4, 006, 1987, p. 787-795.

Research output: Contribution to journalArticle

Hoshino, K. ; Leung, C. H. ; McLaughlin, I. L. ; Rahman, S. M M ; Young, W. H. / Pair potential trends from the evidence of observed liquid-metal structure factors. In: Journal of Physics F: Metal Physics. 1987 ; Vol. 17, No. 4. pp. 787-795.
@article{dcdd171e3f404282b738d7841b4997b3,
title = "Pair potential trends from the evidence of observed liquid-metal structure factors",
abstract = "The direct correlation functions c(r) of the simple liquid metals at their melting temperatures Tm are deduced from the measured structure factors, and the corresponding inter-atomic pair potentials inferred from v(r)=-kBTmc(r). In groups 1 and 2(a), each v(r) shows a pronounced negative minimum close to the preferred near-neighbour distance d (defined by the peak in the radial distribution function). In the remaining groups, the general picture is of v(r) positive at d with a weaker positive minimum beyond. The above features (and some other detail) are shared by potentials calculated using ab initio electron theory (empty-core pseudopotentials, Ichimaru-Utsumi screening), as detailed calculation and comparison show. A modified analysis is also presented in which some allowance is made for the role of the volume dependence of the forces. The qualitative features noted above are largely unchanged but there is no obvious general improvement in the quantitative comparison with the ab initio results.",
author = "K. Hoshino and Leung, {C. H.} and McLaughlin, {I. L.} and Rahman, {S. M M} and Young, {W. H.}",
year = "1987",
doi = "10.1088/0305-4608/17/4/006",
language = "English",
volume = "17",
pages = "787--795",
journal = "British Journal of Applied Physics",
issn = "0022-3727",
publisher = "IOP Publishing Ltd.",
number = "4",

}

TY - JOUR

T1 - Pair potential trends from the evidence of observed liquid-metal structure factors

AU - Hoshino, K.

AU - Leung, C. H.

AU - McLaughlin, I. L.

AU - Rahman, S. M M

AU - Young, W. H.

PY - 1987

Y1 - 1987

N2 - The direct correlation functions c(r) of the simple liquid metals at their melting temperatures Tm are deduced from the measured structure factors, and the corresponding inter-atomic pair potentials inferred from v(r)=-kBTmc(r). In groups 1 and 2(a), each v(r) shows a pronounced negative minimum close to the preferred near-neighbour distance d (defined by the peak in the radial distribution function). In the remaining groups, the general picture is of v(r) positive at d with a weaker positive minimum beyond. The above features (and some other detail) are shared by potentials calculated using ab initio electron theory (empty-core pseudopotentials, Ichimaru-Utsumi screening), as detailed calculation and comparison show. A modified analysis is also presented in which some allowance is made for the role of the volume dependence of the forces. The qualitative features noted above are largely unchanged but there is no obvious general improvement in the quantitative comparison with the ab initio results.

AB - The direct correlation functions c(r) of the simple liquid metals at their melting temperatures Tm are deduced from the measured structure factors, and the corresponding inter-atomic pair potentials inferred from v(r)=-kBTmc(r). In groups 1 and 2(a), each v(r) shows a pronounced negative minimum close to the preferred near-neighbour distance d (defined by the peak in the radial distribution function). In the remaining groups, the general picture is of v(r) positive at d with a weaker positive minimum beyond. The above features (and some other detail) are shared by potentials calculated using ab initio electron theory (empty-core pseudopotentials, Ichimaru-Utsumi screening), as detailed calculation and comparison show. A modified analysis is also presented in which some allowance is made for the role of the volume dependence of the forces. The qualitative features noted above are largely unchanged but there is no obvious general improvement in the quantitative comparison with the ab initio results.

UR - http://www.scopus.com/inward/record.url?scp=4243165810&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4243165810&partnerID=8YFLogxK

U2 - 10.1088/0305-4608/17/4/006

DO - 10.1088/0305-4608/17/4/006

M3 - Article

VL - 17

SP - 787

EP - 795

JO - British Journal of Applied Physics

JF - British Journal of Applied Physics

SN - 0022-3727

IS - 4

M1 - 006

ER -