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 language | English |
|---|---|
| Article number | 006 |
| Pages (from-to) | 787-795 |
| Number of pages | 9 |
| Journal | Journal of Physics F: Metal Physics |
| Volume | 17 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1987 |
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ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)
- Metals and Alloys
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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 journal › Article
}
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
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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 -