Localized basis set for plutonium

Atta-Fynn, Raymond; Hernandez, Sarah C.; Tutchton, Roxanne M.

doi:10.1103/physrevb.109.085124

Title: Localized basis set for plutonium

Journal Article · 14 February 2024 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.109.085124 · OSTI ID:2447735

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Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

The implementation of optimal strictly localized atomic orbitals basis for plutonium (Pu) using norm-conserving pseudopotential density-functional theory (DFT) is presented. The basis set was applied to the α, β, γ, δ, δ', and ε phases of Pu, δ-Pu surface, and δ-PuGa alloys. The computed properties of the Pu phases and δ-Pu surface were in good agreement with both available experimental data and prior DFT calculations based on plane-wave methodologies. Results for the δ-PuGa alloys were also in good agreement with experimental data. Finally, 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 δ-PuGa alloy.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2447735

Report Number(s):: LA-UR--24-20028

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 8 Vol. 109; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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