.png){kind=icon}
.png){kind=icon}
Return
Localized basis set for plutonium
.png){kind=icon}
PRE
AI
DOI：10.1103/PhysRevB.109.085124.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
The implementation of optimal strictly localized atomic orbitals basis for plutonium (Pu) using normconserving pseudopotential density-functional theory (DFT) is presented. The basis set was applied to the alpha, 0, gamma , 8, 8', and E phases of Pu, 8-Pu surface, and 8-PuGa alloys. The computed properties of the Pu phases and 8-Pu surface were in good agreement with both available experimental data and prior DFT calculations based on plane-wave methodologies. Results for the 8-PuGa alloys were also in good agreement with experimental data. The reliability of the basis set was further demonstrated by using ab initio molecular dynamics to model the diffusion coefficient and activation barrier for atomic diffusion in a 8-PuGa alloy.
Keywords:
TOTAL-ENERGY CALCULATIONS
AB-INITIO
DELTA-PLUTONIUM
CRYSTAL STRUCTURE
PLANE-WAVE
ELECTRONIC CONFIGURATION
PHASE-TRANSFORMATIONS
OXYGEN-ADSORPTION
111 SURFACE
PU
Journal
IF:
3.7
Papers:
15.4W
Citations:
41.0W