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Atomistic simulations of trace element incorporation into the large site of MgSiO3 and CaSiO3 perovskites

Abstract:

We have used computer simulation techniques to study the mechanisms of trace element incorporation into the large sites of MgSiO3 and CaSiO3 perovskites on the atomistic level. Both relaxation and solution energies corresponding to the incorporation of isovalent and heterovalent defects can be fitted using the 'lattice strain' model. This underlines the importance of crystal chemistry in the partitioning of trace elements between perovskite and melt. As expected, solution energies, which take...

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Publication status:
Published

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Institution:
University of Oxford
Division:
MPLS
Department:
Earth Sciences
Role:
Author
Volume:
139
Issue:
1-2
Pages:
113-127
Host title:
PHYSICS OF THE EARTH AND PLANETARY INTERIORS
Publication date:
2003-09-30
DOI:
ISSN:
0031-9201
Source identifiers:
163759
Keywords:
Pubs id:
pubs:163759
UUID:
uuid:cc1c12e0-adbf-45e9-b707-7340a4f8712e
Local pid:
pubs:163759
Deposit date:
2012-12-19

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