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|a (TOE)ost1755813
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|a E 1.99:LLNL-JRNL-809081
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|a LLNL-JRNL-809081
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|a Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory
|h [electronic resource]
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|a Washington, D.C. :
|b United States. National Nuclear Security Administration ;
|a Oak Ridge, Tenn. :
|b Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
|c 2020.
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| 300 |
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|a Size: Article No. 3914 :
|b digital, PDF file.
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|a text
|b txt
|2 rdacontent.
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|a computer
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|2 rdamedia.
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|a online resource
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|a Published through Scitech Connect.
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|a 06/05/2020.
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|a "LLNL-JRNL-809081."
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|a "Journal ID: ISSN 2076-3417."
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|a "Other: 1014938."
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|a ": US2205572."
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|a Sḏerlind, Per ; Perron, Aurľien ; Moore, Emily E. ; Landa, Alexander ; Heo, Tae Wook ;
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|a 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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|b AC52-07NA27344.
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|a 75 condensed matter physics, superconductivity and superfluidity
|2 local.
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|a Ui3
|2 local.
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|a Dft
|2 local.
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|a Calphad
|2 local.
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|a Thermodynamics
|2 local.
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|a Condensed matter physics, superconductivity and superfluidity
|2 local.
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|a Lawrence Livermore National Laboratory.
|4 res.
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|a United States.
|b National Nuclear Security Administration.
|4 spn.
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|a United States.
|b Department of Energy.
|b Office of Scientific and Technical Information
|4 dst.
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|u https://www.osti.gov/servlets/purl/1755813
|z Full Text (via OSTI)
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|a .b117428802
|b 02-21-23
|c 03-03-21
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|a web
|b 12-08-22
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|p Can circulate
|a University of Colorado Boulder
|b Online
|c Online
|d Online
|e E 1.99:LLNL-JRNL-809081
|h Superintendent of Documents classification
|i web
|n 1
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