ISSN:
1432-2021
Keywords:
Key words Molecular dynamics simulation
;
anorthite
;
Al-O-Al linkage
;
P&1macr;-I&1macr; phase transition
;
Ca position
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Abstract Molecular dynamics (MD) simulations of the influence of the Al-O-Al linkage on the P&1macr;-I&1macr; phase transition of pure anorthite (An) were carried out using two different types of structures with fully ordered (FO) and partially disordered (PD) arrangements of Al/Si in tetrahedral sites. Discontinuous changes in unit cell volumes and structure factors at the transition temperature were observed in FO-An but not in PD-An. These results show that the orders of the transitions of FO-An and PD-An are first and non-first, respectively. In both structures, the motions of the Ca atoms and the framework are strongly correlated with each other during the transition and Ca atoms dominate the system. Since high-temperature X-ray studies have shown that the transition of natural anorthite is non-first order, it is suggested that the natural anorthite has a partially disordered arrangement of Al and Si atoms.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002690050227
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