Complex ion formation in liquid Ag-Se alloys

Preprint

14 June 1995

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.mtrl-th/9506002

Abstract

Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data for the stoichiometric case Ag$_2$Se. As the Se content is increased beyond the stoichiometric value, short-lived Se$_n$ complexes are formed. The concentration of complexes and the associated changes of electronic structure can be explained using a simple ionic model.

Keywords

SYSTEM AT THREE COMPOSITIONS
ELECTRONIC PROPERTIES
ELECTRONIC STRUCTURE
MOLECULAR DYNAMICS
LIQUID AG SE
COMPLEX ION
AB INITIO

All Related Versions

Version 1, 1995-06-13, ArXiv
Version 2, 1995-06-14, ArXiv
Published version: Europhysics Letters, 33 (8), 605.

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