A dynamic pathway for the alkaline earth oxides B1 to B2 transformation

Autor:	J. P. Rino, Paulo S. Branicio, R. C. Mota
Rok vydání:	2006
Předmět:	Molecular dynamics Materials science Deformation (mechanics) Alkaline earth oxides Phase (matter) Kinetics General Physics and Astronomy Thermodynamics Earth crust Transformation (music) Monoclinic crystal system
Zdroj:	Europhysics Letters (EPL). 76:836-841
ISSN:	1286-4854 0295-5075
DOI:	10.1209/epl/i2006-10347-6
Popis:	The rocksalt (B1) to CsCl (B2) pressure-induced structural transformation in CaO is investigated with isenthalpic-isobaric molecular dynamics simulations. The analysis of the dynamic transformation reveals an atomic mechanism following a pathway formed by a combination of three mechanisms proposed independently. The transformation starts with a Buerger Rm deformation of the B1 structure that is followed by the Stokes P21/m mechanism leading to an intermediate B33 monoclinic phase, which then connects to the B2 phase by using the Toledano Pbcm pathway. This unexpected dynamic mechanism may help to evaluate the lifetime of the intermediate states and the kinetics in the B1 to B2 transformation in these whole set of Earth crust materials.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::dbfbe212eeab1e9dfdf8259ff3bc430d https://doi.org/10.1209/epl/i2006-10347-6 Zobrazit plný text záznamu