Physics
Scientific paper
Dec 1996
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1996gecoa..60.4977p&link_type=abstract
Geochimica et Cosmochimica Acta, vol. 60, Issue 24, pp.4977-4987
Physics
9
Scientific paper
We present a new approach for the rationalisation of trace element partitioning between silicate melts and minerals, which is not based on the empirical, parameterised continuum models in common use. We calculate the energetics of ion substitution using atomistic simulation techniques, which include an explicit evaluation of the relaxation energy (strain energy) contribution to this process. Solution energies are estimated for isovalent impurities in CaO, diopside, orthoenstatite, and forsterite. These show a parabolic dependence on ionic radius, similar to the variation of mineral-melt partition coefficients with ionic radius. The success of the empirical models, which often include only the strain energy, appear to have been due to the partial cancellation of energy terms, and to the empirical fitting of the parameters included in these models. Our approach can be readily extended to aliovalent substitution.
Allan Neil L.
Blundy Jon D.
Purton John A.
Wasserman Evgeny A.
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