کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8910935 | 1637935 | 2018 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
New constraints on Xe incorporation mechanisms in olivine from first-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
علوم زمین و سیارات
ژئوشیمی و پترولوژی
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چکیده انگلیسی
Storage of Xe at depth in silicate minerals has recently been proposed to explain the low Xe abundance in the Earth's and Mars' atmospheres compared to other noble gases (the so-called 'Missing Xenon' issue). Evidences for incorporation, and thus reactivity of Xe in olivine at high pressure and high temperature are based on variations in cell parameters and the appearance of a new Raman band. To constrain the, so far only hypothetical, Xe incorporation mechanism in olivine, we theoretically investigated models of Xe-bearing olivine using density functional theory. Three types of incorporation mechanisms are tested: Xe for Si and Xe for Mg substitutions, and interstitial Xe. Xe for Si substitution, implying an oxidation of Xe, is found to be the only mechanism consistent with experimental observations, leading to an increase of cell parameter a and the appearance of a new Raman band around 720-750â¯cmâ1 associated with XeO stretching vibrations. Raman spectroscopy makes it possible to identify Xe incorporation site, even at low Xe content, due to high Xe polarizability. An estimation of Xe content in olivine, based on present work and previous in situ experimental results, shows that up to 0.4â¯at.% Xe could be stored in olivine at depth.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Geochimica et Cosmochimica Acta - Volume 222, 1 February 2018, Pages 146-155
Journal: Geochimica et Cosmochimica Acta - Volume 222, 1 February 2018, Pages 146-155
نویسندگان
Céline Crépisson, Marc Blanchard, Michele Lazzeri, Etienne Balan, Chrystèle Sanloup,