Complex ion formation in liquid Ag-Se alloys
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 Ag2Se. As the Se content is increased beyond the stoichiometric value, short-lived Sen 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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