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American Mineralogist

Journal of Earth and Planetary Materials

Ed. by Baker, Don / Xu, Hongwu / Swainson, Ian


IMPACT FACTOR 2017: 2.645

CiteScore 2018: 2.55

SCImago Journal Rank (SJR) 2018: 1.355
Source Normalized Impact per Paper (SNIP) 2018: 1.103

Online
ISSN
1945-3027
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Volume 88, Issue 10

Issues

Ordering in spinels—A Monte Carlo study

M. Yu. Lavrentiev
  • School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, U.K.
  • Institute of Inorganic Chemistry, 630090 Novosibirsk, Russia
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ J.A. Purton / N.L. Allan
Published Online: 2015-03-31 | DOI: https://doi.org/10.2138/am-2003-1015

Abstract

We have extended a recently developed Monte Carlo technique which includes explicit exchange as well as movement of ions to systems involving heterovalent exchange. These Monte Carlo computer simulations, based on analytical inter-atomic potentials, are capable of providing detailed quantitative information concerning the thermodynamics of ordering of spinel (MgAl2O4), gahnite (ZnAl2O4), hercynite (FeAl2O4), NiAl2O4, and magnesioferrite (MgFe2O4) over a range of pressures and temperatures. At all temperatures and pressures ionic relaxation, lattice vibrations, and pressure are explicitly taken into account. Each compound has a larger expansion coefficient and smaller bulk modulus in the normal than in the inverse spinel structure. We predict only a small variation of order parameter with pressure, and that this will be more pronounced for inverse than normal spinels. We examine, briefly, the consequences of our results for the kinetics of cation ordering in these solids.

About the article

Received: 2002-11-13

Accepted: 2003-03-24

Published Online: 2015-03-31

Published in Print: 2003-10-01


Citation Information: American Mineralogist, Volume 88, Issue 10, Pages 1522–1531, ISSN (Online) 1945-3027, ISSN (Print) 0003-004X, DOI: https://doi.org/10.2138/am-2003-1015.

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© 2015 by Walter de Gruyter Berlin/Boston.

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