Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

Söderlind, Per; Perron, Aurélien; Moore, Emily E.; Landa, Alexander; Heo, Tae Wook

doi:10.3390/app10113914

Title: Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

Journal Article · Fri Jun 05 00:00:00 EDT 2020 · Applied Sciences

DOI:https://doi.org/10.3390/app10113914· OSTI ID:1755813

Söderlind, Per ^[1]; Perron, Aurélien ^[1];

^[1];

^[1]; Heo, Tae Wook ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1755813

Report Number(s):: LLNL-JRNL-809081; 1014938; TRN: US2205572

Journal Information:: Applied Sciences, Vol. 10, Issue 11; ISSN 2076-3417

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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