First-principles DFT+Umodeling of actinide-based alloys: Application to paramagnetic phases of UO2and (U,Pu) mixed oxides

ELEMENTAL AND MIXED ACTINIDE DIOXIDES: AN AB INITIO STUDY

(2012) LI MA et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

First-principles calculations of uranium diffusion in uranium dioxide

(2012) Boris Dorado et al.   PHYSICAL REVIEW B

An ab initio study of PuO2±0.25, UO2±0.25, and U0.5Pu0.5O2±0.25

(2011) L. Ma et al.   EUROPEAN PHYSICAL JOURNAL B

On the melting behaviour of uranium/plutonium mixed dioxides with high-Pu content: A laser heating study

(2011) F. De Bruycker et al.   JOURNAL OF NUCLEAR MATERIALS

First-principles calculation and experimental study of oxygen diffusion in uranium dioxide

(2011) Boris Dorado et al.   PHYSICAL REVIEW B

Raman spectroscopy characterization of actinide oxides (U1−yPuy)O2: Resistance to oxidation by the laser beam and examination of defects

(2010) C. Jégou et al.   JOURNAL OF NUCLEAR MATERIALS

Helium behavior in oxide nuclear fuels: First principles modeling

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

Stability of oxygen point defects inUO2by first-principlesDFT+Ucalculations: Occupation matrix control and Jahn-Teller distortion

(2010) Boris Dorado et al.   PHYSICAL REVIEW B

Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations

(2010) Hua Y. Geng et al.   PHYSICAL REVIEW B

Method for locating low-energy solutions withinDFT+U

(2010) B. Meredig et al.   PHYSICAL REVIEW B

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Impact of auto-irradiation on the thermophysical properties of oxide nuclear reactor fuels

(2009) D. Staicu et al.   JOURNAL OF NUCLEAR MATERIALS

DFT+Ucalculations of the ground state and metastable states of uranium dioxide

(2009) Boris Dorado et al.   PHYSICAL REVIEW B

Multipolar interactions inf-electron systems: The paradigm of actinide dioxides

(2009) Paolo Santini et al.   REVIEWS OF MODERN PHYSICS

Structural, thermodynamic, and electronic properties of plutonium oxides from first principles

(2008) Gérald Jomard et al.   PHYSICAL REVIEW B

γandβcerium:LDA+Ucalculations of ground-state parameters

(2008) B. Amadon et al.   PHYSICAL REVIEW B

Large-scale ab initio calculations based on three levels of parallelization

(2007) François Bottin et al.   COMPUTATIONAL MATERIALS SCIENCE

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

(2007) Marc Torrent et al.   COMPUTATIONAL MATERIALS SCIENCE