Molecular dynamics study of the thermal entropy in mixed zinc chalcogenidesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Molecular dynamics (MD) calculations were performed to determine the vibrational contribution to the entropy
of mixing and its importance for the mixing of ZnO/ZnS and ZnS/Zn3P2. These systems were modeled by
cyclic clusters Zn48O48, Zn32S32, and Zn48P32. The mixed cyclic clusters considered were Zn48O47S, Zn32S31O,
Zn33S30P2, and Zn47S2P30. For each of the clusters, the entropy was calculated in the range of the experimental
temperature of the mixing process. The convergence of the entropy with respect to the number of MD steps
was studied. Finally, the thermal part of the entropy of mixing was determined, and its dependence on the
number of MD steps was investigated. It was found that the thermal entropy is important for the Gibbs free
energy of mixing near the miscibility gaps.