ABINIT: Overview and focus on selected capabilities
ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …
under an open-source license about 20 years ago. It implements density functional theory …
Recent developments in the ABINIT software package
ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …
density, electronic structure and many other properties of systems made of electrons and …
Thermal energy transport in oxide nuclear fuel
To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts
seek solid fuels that must withstand unprecedented temperature and radiation extremes. In …
seek solid fuels that must withstand unprecedented temperature and radiation extremes. In …
[HTML][HTML] The influence of lattice defects, recombination, and clustering on thermal transport in single crystal thorium dioxide
Thermal transport is a key performance metric for thorium dioxide in many applications
where defect-generating radiation fields are present. An understanding of the effect of …
where defect-generating radiation fields are present. An understanding of the effect of …
A combined experimental and theoretical study of small and large vacancy clusters in tungsten
Tungsten is considered to be used in the future fusion reactors as plasma-facing material. In
such extreme environments, defects are induced in materials that modify their macroscopic …
such extreme environments, defects are induced in materials that modify their macroscopic …
Damage characterization of (U, Pu) O2 under irradiation by molecular dynamics simulations
H Balboa, L Van Brutzel, A Chartier… - Journal of Nuclear …, 2018 - Elsevier
Molecular dynamics simulations have been carried out to investigate the primary radiation
damage in (U 1-y, Pu y) O 2 solid solution for various temperatures and plutonium contents …
damage in (U 1-y, Pu y) O 2 solid solution for various temperatures and plutonium contents …
Atomic-scale modeling of 12< 110>{001} edge dislocations in UO2: Core properties and mobility
The dislocation properties of UO 2, the main nuclear fuel material, are important ingredients
to model the mechanical properties and predict nominal and accidental operations of …
to model the mechanical properties and predict nominal and accidental operations of …
Effect of cationic chemical disorder on defect formation energies in uranium–plutonium mixed oxides
At the atomic scale, uranium–plutonium mixed oxides (U, Pu) O 2 are characterized by
cationic chemical disorder, which entails that U and Pu cations are randomly distributed on …
cationic chemical disorder, which entails that U and Pu cations are randomly distributed on …
Development of the advanced mechanistic fuel performance and safety code using the multi-scale approach
MS Veshchunov, AV Boldyrev, AV Kuznetsov… - … Engineering and Design, 2015 - Elsevier
The SFPR code designed for mechanistic modeling of single fuel rod behavior under
various regimes of LWR reactor operation (normal and off-normal, including severe …
various regimes of LWR reactor operation (normal and off-normal, including severe …
Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and …
Many techniques have been developed in the past in order to compute positron lifetimes in
materials from first principles. However, there is still a lack of a fast and accurate self …
materials from first principles. However, there is still a lack of a fast and accurate self …