Complex ion formation in liquid Ag-Se alloys

Details Complex ion formation in liquid Ag-Se alloys Complex ion formation in liquid Ag-Se alloys

1995-06-13

arxiv.org/abs/mtrl-th/9506002v2

Physics

Condensed Matter

Materials Science

11 pages, 4 Poscript figures, uses REVTEX

Scientific paper

10.1209/epl/i1996-00386-y

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.

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