Simulation of forsterite protonation by the interatomic potential method

Autor:	V. B. Dudnikova, V. S. Urusov
Rok vydání:	2014
Předmět:	chemistry.chemical_classification Silicon Magnesium Inorganic chemistry chemistry.chemical_element Ionic bonding Interatomic potential Protonation Forsterite engineering.material Divalent Geophysics chemistry Geochemistry and Petrology Impurity Chemical physics engineering
Zdroj:	Geochemistry International. 52:261-270
ISSN:	1556-1968 0016-7029
DOI:	10.1134/s0016702914040028
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0ec579cd164df1fc4915a0c8fadf78cd https://doi.org/10.1134/s0016702914040028 Zobrazit plný text záznamu Full text from SpringerLink