Density-functional theory for plutonium
We review developments in the theoretical description and understanding of plutonium in
terms of a metal with itinerant (band) 5f electrons. Within this picture most facets of this …
terms of a metal with itinerant (band) 5f electrons. Within this picture most facets of this …
Plutonium aging: From fundamental mechanisms to material properties
S Su, L Shen, Y Zhao, A Yin, B Su, T Fa - Materials Science and …, 2024 - Elsevier
Plutonium and its derivatives have been demonstrated with a wide range of research and
applications in nuclear energy, nuclear devices, radioactive waste storage, basic science …
applications in nuclear energy, nuclear devices, radioactive waste storage, basic science …
DFT investigations and experimental studies for competitive and adsorptive removal of two cationic dyes onto an eco-friendly material from aqueous media
The adsorption of cationic dyes in the binary system is more important than the single
system; it is a component of the study of a complex matrix. The experimental and theoretical …
system; it is a component of the study of a complex matrix. The experimental and theoretical …
Development of a multicenter density functional tight binding model for plutonium surface hydriding
We detail the creation of a multicenter density functional tight binding (DFTB) model for
hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters …
hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters …
Ab initio calculations for void swelling bias in - and -plutonium
Void swelling can develop in materials under persistent irradiation when nonequilibrium
vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction …
vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction …
A First-principles study of hydrogen diffusivity and dissociation on δ-Pu (100) and (111) surfaces
The diffusivity and chemical reactivity of hydrogen on the δ-Pu (100) and (111) surfaces has
been studied with density functional theory using both spin-polarization and spin–orbit …
been studied with density functional theory using both spin-polarization and spin–orbit …
Metallic fuels handbook
DE Janney, CA Papesch, DE Burkes, JI Cole… - 2017 - inis.iaea.org
[en] This is not a typical External Report--It is a Handbook. No Abstract is involved. This
includes both Parts 1 and 2. The Metallic Fuels Handbook summarizes currently available …
includes both Parts 1 and 2. The Metallic Fuels Handbook summarizes currently available …
Metallic Fuels Handbook, Part 1: Alloys Based on U-Zr, Pu-Zr, U-Pu, or U-Pu-Zr, Including Those with Minor Actinides (Np, Am, Cm), Rare-earth Elements (La, Ce, Pr …
DE Janney, C Papesch - 2017 - osti.gov
The Metallic Fuels Handbook summarizes currently available information about phases and
phase diagrams, heat capacity, thermal expansion, and thermal conductivity of elements …
phase diagrams, heat capacity, thermal expansion, and thermal conductivity of elements …
Metallic Fuels Handbook, Part 1 and Part 2
DE Janney - 2018 - osti.gov
This is revision 3 of the Metallic Fuels Handbook, which is a summary and critical
assessment of data involving elements and alloys in the U-Np-Pu-Am-La-Ce-Pr-Nd-Zr …
assessment of data involving elements and alloys in the U-Np-Pu-Am-La-Ce-Pr-Nd-Zr …
Localized basis set for plutonium
The implementation of optimal strictly localized atomic orbitals basis for plutonium (Pu) using
norm-conserving pseudopotential density-functional theory (DFT) is presented. The basis …
norm-conserving pseudopotential density-functional theory (DFT) is presented. The basis …