|
|
 |
|||||||||||||||||
|
|||||||||||||||||
 |
|||||||||||||||||
| JOURNAL HOME | HELP | CONTACT PUBLISHER | SUBSCRIBE | ARCHIVE | SEARCH | TABLE OF CONTENTS |
1 School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, U.K.
2 CLRC, Daresbury Laboratory, Keckwick Lane, Warrington WA4 4AD, U.K.
3 Institute of Inorganic Chemistry, 630090 Novosibirsk, Russia
Correspondence: * E-mail: j.a.purton{at}dl.ac.uk
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.
This article has been cited by other articles:
|
|
 |
|
  E. J. Palin, A. M. Walker, and R. J. Harrison A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite) American Mineralogist, August 1, 2008; 93(8-9): 1363 - 1372. [Abstract] [Full Text] [PDF]
|
|
|
|
 |
|
 E. J. Palin and R. J. Harrison A computational investigation of cation ordering phenomena in the binary spinel system MgAl2O4-FeAl2O4 Mineralogical Magazine, December 1, 2007; 71(6): 611 - 624. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
L. Zhang and A. Luttge Al,Si order in albite and its effect on albite dissolution processes: A Monte Carlo study American Mineralogist, August 1, 2007; 92(8-9): 1316 - 1324. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
E. J. Palin and R. J. Harrison A Monte Carlo investigation of the thermodynamics of cation ordering in 2-3 spinels American Mineralogist, August 1, 2007; 92(8-9): 1334 - 1345. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
M. A. Carpenter Elastic properties of minerals and the influence of phase transitions American Mineralogist, February 1, 2006; 91(2-3): 229 - 246. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
F. Meducin, S. A.T. Redfern, Y. Le Godec, H. J. Stone, M. G. Tucker, M. T. Dove, and W. G. Marshall Study of cation order-disorder in MgAl2O4 spinel by in situ neutron diffraction up to 1600 K and 3.2 GPa American Mineralogist, July 1, 2004; 89(7): 981 - 986. [Abstract] [Full Text] [PDF]
|
|
|
|
|
|
G. B. Andreozzi, F. Princivalle, H. Skogby, and A. D. Giusta Ordering in spinels A Monte Carlo study: Discussion American Mineralogist, July 1, 2004; 89(7): 1148 - 1148. [Full Text] [PDF]
|
|
|
|
|
|
M. Yu. Lavrentiev, J. A. Purton, and N.L. Allan Ordering in spinels A Monte Carlo study: Reply American Mineralogist, July 1, 2004; 89(7): 1149 - 1149. [Full Text] [PDF]
|
|
| JOURNAL HOME | HELP | CONTACT PUBLISHER | SUBSCRIBE | ARCHIVE | SEARCH | TABLE OF CONTENTS |
