Simulation of Forsterite Protonation by the Interatomic Potential Methodстатья
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Дата последнего поиска статьи во внешних источниках: 14 октября 2014 г.
Аннотация:The interatomic potential method in an ionic approximation was used to model the protonation
of forsterite crystals. The formation of isolated OH– groups in iron_free and iron_bearing crystals and neutral clusters of protonated cation vacancies was considered. It was shown that the presence of trivalent impurities may significantly facilitate protonation processes owing to their reduction to a divalent state or formation of clusters with cation vacancies. In most cases, charge balancing of hydrogen_bearing defects by magnesium vacancies is energetically favorable over that involving silicon vacancies.
Keywords: atomistic simulation, forsterite, protonation