Cation distributions on CoAl2O4 and Co 2AlO4 spinels: Pressure and temperature effects

High Pressure Research

Volumn 28, Issue 4, 2008, Pages 521-524

  Franco, R ^a   Tielens, F ^b   Calatayud, M ^b   Recio, J M ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

^b UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

Cation distribution; Co2AlO4; CoAl2O4; DFT calculations

Indexed keywords

COAL; COAL INDUSTRY; COAL RESEARCH; COBALT; DENSITY FUNCTIONAL THEORY; IMAGE SEGMENTATION; OXYGEN; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; THERMAL EFFECTS; THERMODYNAMIC PROPERTIES; TRANSITION METALS;

CATION DISTRIBUTION; CATIONIC DISORDERS; CO2ALO4; COBALT IONS; DFT CALCULATIONS; OCTAHEDRAL INTERSTICES; OCTAHEDRAL SITES; PRESSURE AND TEMPERATURES; RELATIVE STABILITIES; TETRAHEDRAL SITES;

POSITIVE IONS;

EID: 57649202236     PISSN: 08957959     EISSN: 14772299     Source Type: Journal    
DOI: 10.1080/08957950802489577     Document Type: Conference Paper

References (11)

1. R.J. Hill, J.R. Craig, and G.V. Gibbs, Systematics of the spinels structure type, Phys. Chem. Miner. 4 (1979), pp. 317-339.
2. P.A. Cox, Transition Metal Oxides, Oxford University Press, Oxford, 1992.
3. U.S. Ozkan, R.F. Kueller, and E. Moctezuma, Methanol oxidation overnonprecious transition metal oxide catalysts, Ind. Eng. Chem. Res. 29 (1990), pp. 1136-1142.
4. 4 spinel, Phys. Chem. B. 110 (2006), pp. 988-995.
5. L. Li, P. Carrez, and D. Weidner, Effect of cation ordering and pressure on spinel elasticity by ab initio simulation, Am. Miner. 92 (2007), pp. 174-178.
6. G. Kresse and J. Furthmuller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6 (1996), pp. 15-50.
7. J.P. Perdew and Y. Wang, Accurate and simple analytic representation of the electron gas correlation energy, Phys. Rev. B. 45 (1992), pp. 13244-13249.
8. M.A. Blanco, E. Francisco, and V. Luaa, Gibbs: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model, Comput. Phys. Commun. 158 (2004), pp. 57-72.
9. 4 spinel, Eur. J. Mineral. 6 (1994), pp. 603-609.
10. 4): Comparisons with silicate spinels, Phys. Chem. Miner. 13 (1986), pp. 215-220.
11. 4, Solid State Chem. 52 (1984), pp. 187-193.