A MOLECULAR DYNAMICS STUDY OF THE BEHAVIOR OF SODIUM IN LOW ALBITE
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dc.contributor.author | Alberti A. | |
dc.contributor.author | Fois E. | |
dc.contributor.author | Gamba A. | |
dc.date.accessioned | 2022-01-02T07:44:05Z | |
dc.date.available | 2022-01-02T07:44:05Z | |
dc.date.issued | 2003 | |
dc.identifier | https://www.elibrary.ru/item.asp?id=7600082 | |
dc.identifier.citation | American Mineralogist, 2003, 88, 1, 1 | |
dc.identifier.issn | 0003-004X | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/34091 | |
dc.description.abstract | The structural features of albite (atomic coordinates and distances, thermal displacements) at 25 and 1040 'C, obtained by Molecular Dynamic simulations following the Car-Parrinello approach, were favorably compared with those obtained by single-crystal diffraction experiments. Starting from this basis, it was shown that the marked anisotropy of electron density distribution about the positions of the sodium atoms is due to a time average of highly anisotropic thermal vibrations, and not to a space average of multiple positions occupied by Na. Although the large displacement of Na from its center of gravity results in great variations over time of the individual Na-0 distances of the sodium coordination polyhedron, the average distance remains approximately constant, reaching its minimum variation when the 9 nearest 0 atoms are considered, thus supporting a true 9-coordination of sodium. | |
dc.subject | MOLECULES | |
dc.subject | SODIUM | |
dc.subject | MINERALOGY | |
dc.subject | albite | |
dc.title | A MOLECULAR DYNAMICS STUDY OF THE BEHAVIOR OF SODIUM IN LOW ALBITE | |
dc.type | Статья |
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