Ab initiostudy of intrinsic defects in zirconolite

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

An ab initio study of the effect of charge localization on oxygen defect formation and migration energies in magnesium oxide

(2011) J. Mulroue et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Synthetic minerals with the pyrochlore and garnet structures for immobilization of actinide-containing wastes

(2010) N. P. Laverov et al.   GEOCHEMISTRY INTERNATIONAL

The mechanism of the hydrothermal alteration of cerium- and plutonium-doped zirconolite

(2010) P. Pöml et al.   JOURNAL OF NUCLEAR MATERIALS

Krypton and helium irradiation damage in neodymium–zirconolite

(2010) M. Gilbert et al.   JOURNAL OF NUCLEAR MATERIALS

Gas-Phase Chemistry in Inductively Coupled Plasmas for NO Removal from Mixed Gas Systems

(2010) Michelle M. Morgan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The structure of ion beam amorphised zirconolite studied by grazing angle X-ray absorption spectroscopy

(2010) D.P. Reid et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Nanocrystalline CaZrTi2O7Photocatalyst Prepared by a Polymerizable Complex Method in the Presence of Cs2CO3Flux for Water Splitting

(2009) Yugo Miseki et al.   CHEMISTRY LETTERS

Zirconolite-rich titanate ceramics for immobilisation of actinides – Waste form/HIP can interactions and chemical durability

(2009) Y. Zhang et al.   JOURNAL OF NUCLEAR MATERIALS

First-principles study of diffusion of oxygen vacancies and interstitials in ZnO

(2009) Gui-Yang Huang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: A density functional theory study

(2008) Iman Saadoune et al.   CHEMICAL GEOLOGY

Magnetic interactions ofCr−CrandCo−Coimpurity pairs inZnOwithin a band-gap corrected density functional approach

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Hydrogen/silicon complexes in silicon from computational searches

(2008) Andrew J. Morris et al.   PHYSICAL REVIEW B

Radiation damage effects in candidate titanates for Pu disposition: Zirconolite

(2007) D.M. Strachan et al.   JOURNAL OF NUCLEAR MATERIALS