Deutsch
 
Benutzerhandbuch Datenschutzhinweis Impressum Kontakt
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

Mechanism of the pressure-induced wurtzite to rocksalt transition of CdSe

MPG-Autoren
/persons/resource/persons126922

Zahn,  D.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons126626

Grin,  Y.
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons126729

Leoni,  S.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

Externe Ressourcen
Es sind keine Externen Ressourcen verfügbar
Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

Zahn, D., Grin, Y., & Leoni, S. (2005). Mechanism of the pressure-induced wurtzite to rocksalt transition of CdSe. Physical Review B, 72: 064110, pp. 064110-1-064110-7. doi:10.1103/PhysRevB.72.064110.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0015-2C89-E
Zusammenfassung
The transformation of cadmium selenide from the wurtzite type (B4) structure to its high-pressure phase (rocksalt type structure, B1) is investigated by means of molecular dynamics simulations using a recently introduced transition path sampling approach. This allows a very detailed mechanistic analysis, which is not spoiled by driving the process kinetics by excessive pressure. Furthermore, our approach is free of predefining a model reaction coordinate and the “true” reaction coordinate is derived as a direct result from the simulations instead. Starting the calculation from mechanistically different transition paths, we are able to identify a single favored mechanism for the transformation. The phase transition occurs by nucleation of a slab and subsequent phase growth. The underlying mechanism is identified as a shearing of (110) layers. This layer shuffling may occur in two equivalent ways—parallel and antiparallel—which in average are observed to occur at equal probability.