Simulation of uranium dioxide polymorphs and their phase transitions

Critical assessment of UO2 classical potentials for thermal conductivity calculations

(2012) Aleksandr Chernatynskiy et al.   JOURNAL OF MATERIALS SCIENCE

Crack tip plasticity in single crystal UO2: Atomistic simulations

(2012) Yongfeng Zhang et al.   JOURNAL OF NUCLEAR MATERIALS

High-precision molecular dynamics simulation of UO2–PuO2: Pair potentials comparison in UO2

(2011) S.I. Potashnikov et al.   JOURNAL OF NUCLEAR MATERIALS

Elastic Deformation in Ceria Nanorods via a Fluorite-to-Rutile Phase Transition

(2010) Thi X. T. Sayle et al.   ACS Nano

Method for locating low-energy solutions withinDFT+U

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

ABINIT: First-principles approach to material and nanosystem properties

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

First-principles study of defects and phase transition in UO2

(2009) Jianguo Yu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The role of grain boundary structure in stress-induced phase transformation in UO2

(2009) Tapan G Desai et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

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

(2009) Boris Dorado et al.   PHYSICAL REVIEW B

Hybrid functional for correlated electrons in the projector augmented-wave formalism: Study of multiple minima for actinide oxides

(2009) F. Jollet et al.   PHYSICAL REVIEW B

Stress-induced phase transformation in nanocrystalline UO2

(2009) Tapan G. Desai et al.   SCRIPTA MATERIALIA

Comparison of interatomic potentials for UO2

(2008) K. Govers et al.   JOURNAL OF NUCLEAR MATERIALS