Outputs (6)

Computer modeling of Zircon (ZrSiO4)—Coffinite (USiO4) solid solutions and lead incorporation: Geological implications (2019)
Journal Article

The structure of zircon, ZrSiO4 is modeled using interatomic potentials. The uranium end-member, coffinite (USiO4) and intermediate solid solutions of zircon and coffinite (UxZr1–xSiO4) are then modeled, allowing the prediction of lattice parameters... Read More about Computer modeling of Zircon (ZrSiO4)—Coffinite (USiO4) solid solutions and lead incorporation: Geological implications.

Atomistic simulation and XAS investigation of Mn induced defects in Bi12 TiO20 (2016)
Journal Article

This work reports an investigation of the valence and site occupancy of Mn dopants in Bi12TiO20 (BTO: Mn) host using X-ray Absorption (XAS) and atomistic simulation techniques based on energy minimisation. X-ray Absorption Near Edge Structure (XANES)... Read More about Atomistic simulation and XAS investigation of Mn induced defects in Bi12 TiO20.

Optical properties of Pr and Eu-doped SrAl12O19: A theoretical study (2015)
Journal Article

This paper describes a computational study of extrinsic defect and optical properties of SrAl12O19 induced by trivalent rare earth dopants. Solution energies for a range of possible doping mechanisms are calculated, and predictions made of doping sit... Read More about Optical properties of Pr and Eu-doped SrAl12O19: A theoretical study.

Modelling the concentration dependence of doping in optical materials (2015)
Journal Article

As well as understanding the location of dopants in optical materials, it is also important to understand how much dopant can be added to a given material. A method for calculating the maximum concentration of dopants has been developed, and applied... Read More about Modelling the concentration dependence of doping in optical materials.

Study of Eu3+ -> Eu2+ reduction in BaAl2O4:Eu prepared in different gas atmospheres (2015)
Journal Article

The effect of different gas atmospheres such as H2(g), synthetic air, carbon monoxide (CO) and nitrogen (N2) on the Eu3+ ? Eu2+ reduction process during the synthesis of Eu-doped BaAl2O4 was studied using synchrotron radiation. The Eu3+ ? Eu2+ reduct... Read More about Study of Eu3+ -> Eu2+ reduction in BaAl2O4:Eu prepared in different gas atmospheres.

On the compositional variability of dalyite, K2ZrSi6O15: a new occurrence from Terceira, Azores
Journal Article

The rare potassium zirconium silicate dalyite has been identified for the first time on Terceira, Azores, within syenitic ejecta of the Caldeira-Castelinho Ignimbrite Formation. New quantitative analyses of this dalyite were combined with the small n... Read More about On the compositional variability of dalyite, K2ZrSi6O15: a new occurrence from Terceira, Azores.