Cationic transport mechanism in alpha-Ag1-x Cu (x) I(0 < x < 0.25): Molecular-dynamics simulationстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The structural and transport characteristics of an Ag1 - x Cu (x) I(0 < x < 0.25) solid solution have been simulated by the molecular-dynamics method. It is found that the cation diffusion coefficient decreases with increasing copper concentration; this correlation is in agreement with the experimentally observed decrease in ionic conductivity. It is shown that the cationic transport in disordered Ag1 - x Cu (x) I phases is mainly due to the migration of silver cations, whereas the mobility of copper cations is much lower. Cu+ cations are found to reside in the 8c positions in a bcc cell; this finding suggests the existence of nanoscale alpha-CuI regions.