Ab initio simulations of cation ordering in oxides: Application to spinel

Journal of Physics Condensed Matter

Volumn 12, Issue 4, 2000, Pages

  Warren, Michele C ^a   Dove, Martin T ^a   Redfern, Simon A T ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000885758     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/12/4/101     Document Type: Review

References (9)

1. 4 spinel from 1600 °C from in situ neutron diffraction Am. Mineral. 84 299-310
2. Thayaparam S, Heine V, Dove M T and Hammonds K D 1996 A computational study of Al/Si ordering in cordierite Phys. Chem. Minerals 23 127-39
3. Dove M T, Thayaparam S, Heine V, and Hammonds K D 1996 The phenomenon of low Al-Si ordering temperature in aluminosilicate framework structures Am. Mineral. 81 349-62
4. Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Iterative minimisation techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Rev. Mod. Phys. 64 1045-97
5. Clarke L J, Stich I and Payne M C 1992 Large-scale ab initio total energy calculations on parallel computers Comput. Phys. Commun. 72 14-28
6. Dove M T 1997 Theory of displacive phase transitions in minerals Am. Mineral. 82 213-44
7. O'Neill H and Navrotsky A 1983 Simple spinels: crystallographic parameters, cation radii, lattice energies, and cation distribution Am. Mineral. 68 181-94
8. Myers E R, Heine V and Dove M T 1998 Thermodynamics of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures Phys. Chem. Minerals 25 457-64
9. 4 spinel Am. Mineral. 71 999-1006