The interaction of fission products with UO 2 fuel, which is generated during the nuclear
fission, can amend the fuel behavior. Among different lanthanide (Ln) fission products …

First-principles DFT+ U methods are performed to calculate the formation energy and to
determine the relative stability of hydrogen at the different sites of UO2 and PuO2. Twenty …

As impurities are virtually impossible to exclude from Pu oxides in realistic environments,
understanding the roles of impurities is crucial for the applications and designs of Pu oxides …

The electronic structure of hydrogen impurity in Lu 2 O 3 was studied by first-principles
calculations and muonium spectroscopy. The computational scheme was based on two …

The amount of fission products substitution in the uranium dioxide (UO 2) fuel matrix and
subsequently their interaction with the host is important in the perspective of safe and …

The structural, mechanical and thermal properties of fuel materials going through fission
process are prime concern in the context of safe nuclear reactor operations. The interaction …

As the plutonium (Pu) oxides are the crucial issue of the Pu surface and corrosion science
and some impurities like hydrogen (H) are virtually impossible to exclude from them in …

U2O5 is the boundary composition between the fluorite and the layered structures of the
UO2→ 3 system and the least studied oxide in the group. δ-U2O5 is the only layered …

Despite considerable work applying ab initio techniques to model the role of defects on
mechanical, structural and electronic properties of oxides, there has been little on the role of …

First-principles density functional theory are used to calculate the formation energies of ten
light impurities X (X: H, He, Li, Be, B, C, N, O, F and Ne) in seven actinide dioxides AnO 2 …