Universität zu Köln

Wagner, Johannes ORCID: 0000-0002-0247-562X, Haigis, Volker, Leydier, Marlene, Bytchkov, Aleksei, Cristiglio, Viviana ORCID: 0000-0003-3608-9222, Fischer, Henry E., Sadiki, Najim, Zanghi, Didier ORCID: 0000-0002-3355-4400, Hennet, Louis and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2017). The structure of Y- and La-bearing aluminosilicate glasses and melts: A combined molecular dynamics and diffraction study. Chem. Geol., 461. S. 23 - 34. AMSTERDAM: ELSEVIER. ISSN 1872-6836

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Abstract

To understand the behavior of rare earth elements (REE) in magmatic systems it is important to characterize in a systematic way their incorporation into silicate melts and glasses. Here, we study the structural environment of the REE Y and La in four aluminosilicate glasses and melts with varying REE content, using a combined simulation and diffraction approach. Glasses are investigated by X-ray and neutron diffraction as well as classical molecular dynamics simulations using two different polarizable ion potentials. Structure models of the corresponding melts are derived from classical and first-principles molecular dynamics simulations. We discuss the effect of temperature on coordination numbers and rationalize the structural changes in response to variations in melt/glass composition in terms of cation field strengths. We find robust evidence that REE and Al coordination numbers decrease with increasing REE content in the investigated melts and glasses. Comparing the two classical potentials, one of them is able to reproduce features of the experimental structure factors with a mixture of corner- and edge-sharing Al-O/REE-O polyhedra, whereas the other potential predicts corner-sharing Al-O/REE-O polyhedra only. (C) 2016 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Wagner, Johannes UNSPECIFIED orcid.org/0000-0002-0247-562X UNSPECIFIED Haigis, Volker UNSPECIFIED UNSPECIFIED UNSPECIFIED Leydier, Marlene UNSPECIFIED UNSPECIFIED UNSPECIFIED Bytchkov, Aleksei UNSPECIFIED UNSPECIFIED UNSPECIFIED Cristiglio, Viviana UNSPECIFIED orcid.org/0000-0003-3608-9222 UNSPECIFIED Fischer, Henry E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Sadiki, Najim UNSPECIFIED UNSPECIFIED UNSPECIFIED Zanghi, Didier UNSPECIFIED orcid.org/0000-0002-3355-4400 UNSPECIFIED Hennet, Louis UNSPECIFIED UNSPECIFIED UNSPECIFIED Jahn, Sandro UNSPECIFIED orcid.org/0000-0002-2137-8833 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-227527
DOI:	10.1016/j.chemgeo.2016.12.036
Journal or Publication Title:	Chem. Geol.
Volume:	461
Page Range:	S. 23 - 34
Date:	2017
Publisher:	ELSEVIER
Place of Publication:	AMSTERDAM
ISSN:	1872-6836
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language RARE-EARTH IONS; AL-27 NMR; X-RAY; LOCAL-STRUCTURE; SILICATE MELTS; YTTRIUM; LANTHANUM; SIMULATIONS; NEUTRON; LU Multiple languages Geochemistry & Geophysics Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/22752