Bonding and dynamics of Mg in pyrope: a theoretical investigation

Authors
Winkler, B Milman, V Akhmatskaya, EV Nobes, RH
Citation
B. Winkler et al., Bonding and dynamics of Mg in pyrope: a theoretical investigation, AM MINERAL, 85(3-4), 2000, pp. 608-612
Citations number
42
Categorie Soggetti
Earth Sciences
Journal title
AMERICAN MINERALOGIST
ISSN journal
0003004X → ACNP
Volume
85
Issue
3-4
Year of publication
2000
Pages
608 - 612
Database
ISI
SICI code
0003-004X(200003/04)85:3-4<608:BADOMI>2.0.ZU;2-P
Abstract
The bonding and dynamics of Mg in pyrope are investigated using density fun ctional theory calculations. The potential which the Mg experiences is high ly anisotropic and in one direction is strongly anharmonic. Frequencies cor responding to displacements of a Mg atom along various directions have been obtained from frozen phonon calculations. From the shape of the computed p otential, it follows that there is no subsite dodecahedral ordering of the Mg around the 24c site in pyrope.