Coupled (Li+, Al3+) substitutions in hydrous forsterite

Feiwu Zhang, Kate Wright

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Atomistic computer simulations methods are used to examine the influence of Li and Al impurities on the uptake of hydrogen in forsterite. We find that Li-Mg+OHo is more stable at the Mg1 site than at the Mg2 site and that Li+ increases the ability of forsterite to incorporate hydrogen associated with magnesium sites. When both Al and Li are present, then a complex comprising a bound Al-Mg2-Li-Mg1 defect is highly stable. When all three impurity components are mixed together, then hydrogen will strongly partition to Si vacancies forming the hydrogamet defect. Thus the ability of forsterite to incorporate water is likely to be intimately linked to the nuances of defect chemistry, and to concentrations of impurity elements such as Li+ and Al3+.

Original languageEnglish
Pages (from-to)425-429
Number of pages5
JournalAmerican Mineralogist
Volume97
Issue number2-3
DOIs
Publication statusPublished - 2012
Externally publishedYes

Cite this

Zhang, Feiwu ; Wright, Kate. / Coupled (Li+, Al3+) substitutions in hydrous forsterite. In: American Mineralogist. 2012 ; Vol. 97, No. 2-3. pp. 425-429.
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Coupled (Li+, Al3+) substitutions in hydrous forsterite. / Zhang, Feiwu; Wright, Kate.

In: American Mineralogist, Vol. 97, No. 2-3, 2012, p. 425-429.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Coupled (Li+, Al3+) substitutions in hydrous forsterite

AU - Zhang, Feiwu

AU - Wright, Kate

PY - 2012

Y1 - 2012

N2 - Atomistic computer simulations methods are used to examine the influence of Li and Al impurities on the uptake of hydrogen in forsterite. We find that Li-Mg+OHo is more stable at the Mg1 site than at the Mg2 site and that Li+ increases the ability of forsterite to incorporate hydrogen associated with magnesium sites. When both Al and Li are present, then a complex comprising a bound Al-Mg2-Li-Mg1 defect is highly stable. When all three impurity components are mixed together, then hydrogen will strongly partition to Si vacancies forming the hydrogamet defect. Thus the ability of forsterite to incorporate water is likely to be intimately linked to the nuances of defect chemistry, and to concentrations of impurity elements such as Li+ and Al3+.

AB - Atomistic computer simulations methods are used to examine the influence of Li and Al impurities on the uptake of hydrogen in forsterite. We find that Li-Mg+OHo is more stable at the Mg1 site than at the Mg2 site and that Li+ increases the ability of forsterite to incorporate hydrogen associated with magnesium sites. When both Al and Li are present, then a complex comprising a bound Al-Mg2-Li-Mg1 defect is highly stable. When all three impurity components are mixed together, then hydrogen will strongly partition to Si vacancies forming the hydrogamet defect. Thus the ability of forsterite to incorporate water is likely to be intimately linked to the nuances of defect chemistry, and to concentrations of impurity elements such as Li+ and Al3+.

KW - Aluminum

KW - lithium

KW - forsterite

KW - hydrogen

KW - the Earth's upper mantle

KW - COMPUTER-SIMULATION

KW - AB-INITIO

KW - VIBRATIONAL PROPERTIES

KW - IR FREQUENCIES

KW - POINT-DEFECTS

KW - HIGH-PRESSURE

KW - OH DEFECTS

KW - OLIVINE

KW - MANTLE

KW - WATER

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DO - 10.2138/am.2012.3913

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