Volume 33, Number 8, March II 1996
|Page(s)||605 - 610|
|Section||Condensed matter: structure, thermal and mechanical properties|
|Published online||01 September 2002|
Complex ion formation in liquid Ag-Se alloys
Physics Department, Keele University -
Keele, Staffordshire ST5 5BG, UK
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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