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Direct ab initio simulation of silver ion dynamics in chalcogenide glasses
Author(s) -
Tafen De Nyago,
Drabold D. A.,
Mitkova M.
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200510023
Subject(s) - chalcogenide , ion , materials science , chemical physics , ab initio , chalcogenide glass , nanotechnology , computational chemistry , chemistry , optoelectronics , organic chemistry
In this paper, we present new models of germanium selenide chalcogenide glasses heavily doped with silver. The models were readily obtained with ab initio molecular dynamics and their structure agrees closely with diffraction measurements. Thermal molecular dynamics simulation reveals the dynamics of Ag + ions and the existence of trapping centers as conjectured in other theory work. We show that first principles simulation is a powerful tool to reveal the motion of ions in glass. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)