Issue |
Europhys. Lett.
Volume 33, Number 8, March II 1996
|
|
---|---|---|
Page(s) | 605 - 610 | |
Section | Condensed matter: structure, thermal and mechanical properties | |
DOI | https://doi.org/10.1209/epl/i1996-00386-y | |
Published online | 01 September 2002 |
Complex ion formation in liquid Ag-Se alloys
Physics Department, Keele University -
Keele, Staffordshire ST5 5BG, UK
Received:
11
December
1995
Accepted:
22
January
1996
Ab initio molecular-dynamics (AIMD) simulations are used to investigate the
structure and electronic properties of liquid Ag-Se at
three compositions. The difficulties of performing
AIMD on a post-transition metal system are overcome by the use
of massively parallel computing.
The realism of the simulations is shown by
comparing with diffraction data for . As
the Se content is increased beyond the stoichiometric value,
short-lived
complexes are formed. The concentration of complexes
and the associated changes of electronic structure can
be explained using a simple ionic model.
PACS: 61.25.Mv – Liquid metals and alloys / 61.20.Gy – Theory and models of liquid structure / 61.20.Ja – Computer simulation
© EDP Sciences, 1996
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