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Atomistic simulation of trace element incorporation into garnets - comparison with experimental garnet-melt partitioning data

Abstract:

We have studied the energetics of trace element incorporation into pure almandine (Alm), grossular (Gros), pyrope (Py) and spessartine (Spes) garnets (X3Al2Si3O12, with X = Fe, Ca, Mg, Mn respectively), by means of computer simulations of perfect and defective lattices in the static limit. The simulations use a consistent set of interatomic potentials to describe the non-Coulombic interactions between the ions, and take explicit account of lattice relaxation associated with trace element inco...

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Publication status:
Published

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Institution:
University of Oxford
Division:
MPLS
Department:
Earth Sciences
Role:
Author
Journal:
GEOCHIMICA ET COSMOCHIMICA ACTA
Volume:
64
Issue:
9
Pages:
1629-1639
Publication date:
2000-05-01
DOI:
ISSN:
0016-7037
Source identifiers:
163788
Language:
English
Pubs id:
pubs:163788
UUID:
uuid:4f8ba270-764a-45ad-bccb-6dba145209c9
Local pid:
pubs:163788
Deposit date:
2012-12-19

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