Computer modelling of the reduction of rare earth dopants in barium aluminate

Journal Article · Mon Aug 15 00:00:00 EDT 2011 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2011.05.053· OSTI ID:21580170

Rezende, Marcos V. dos S; Valerio, Mario E.G. ^[1]

---

1. Department of Physics, Federal University of Sergipe, 49100-000 Sao Cristovao, SE (Brazil)

Long lasting phosphorescence in barium aluminates can be achieved by doping with rare earth ions in divalent charge states. The rare earth ions are initially in a trivalent charge state, but are reduced to a divalent charge state before being doped into the material. In this paper, the reduction of trivalent rare earth ions in the BaAl{sub 2}O{sub 4} lattice is studied by computer simulation, with the energetics of the whole reduction and doping process being modelled by two methods, one based on single ion doping and one which allows dopant concentrations to be taken into account. A range of different reduction schemes are considered and the most energetically favourable schemes identified. - Graphical abstract: The doping and subsequent reduction of a rare earth ion into the barium aluminate lattice. Highlights: > The doping of barium aluminate with rare earth ions reduced in a range of atmospheres has been modelled. > The overall solution energy for the doping process for each ion in each reducing atmosphere is calculated using two methods. > The lowest energy reduction process is predicted and compared with experimental results.

• OSTI ID: 21580170
• Journal Information: Journal of Solid State Chemistry, Vol. 184, Issue 8; Other Information: DOI: 10.1016/j.jssc.2011.05.053; PII: S0022-4596(11)00302-1; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALUMINATES
BARIUM
CHARGE STATES
COMPUTERIZED SIMULATION
DOPED MATERIALS
IONS
PHOSPHORESCENCE
RARE EARTHS
REDUCTION
ALKALINE EARTH METALS
ALUMINIUM COMPOUNDS
CHARGED PARTICLES
CHEMICAL REACTIONS
ELEMENTS
EMISSION
LUMINESCENCE
MATERIALS
METALS
OXYGEN COMPOUNDS
PHOTON EMISSION
SIMULATION