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DFT Studi.s of Electroni. Properti.s and Effect of He and Xe i.corporati.n i. Selected Cerami.s

Journal of Modern Physi.s 2024年第10期15卷 1485-1501页

作者： Barbara Szpunar jayangani i. ranasinghe Jerzy A. Szpunar Department of Physi.s and Engi.eeri.g Physi.s University of Saskatchewan Saskatoon Canada Department of Mechani.al Engi.eeri.g University of Saskatchewan Saskatoon Canada

The electroni. properti.s of several prospecti.e nuclear fuels are not yet well known. We used Quantum Espresso and EPW codes to evaluate the electron densi.y of states, the electroni. heat capaci.y coeffi.i.nt, the electron-phonon coupli.g strength, the number of mobi.i.y electrons, and the electroni. heat conducti.i.y. The electroni. properti.s for ThN, ThC and UN usi.g a sli.htly di.ferent approach that were previ.usly evaluated are di.cussed and the results are compared. We confi.med that whi.e the electroni. heat capaci.y coeffi.i.nt i. li.early dependent on the electron densi.y of states at Fermi.energy, such a si.ple relati.n could not be used to determi.e the di.ference i. the electroni. heat conducti.i.y of i.vesti.ated materi.ls. The hi.hest heat conducti.i.y was regi.tered i. ThN. These metalli. fuels also have hi.h U/Th densi.y, therefore are more economi.al si.ce enri.hment i. expensi.e. Furthermore, i. i. i.portant to exami.e swelli.g i. these hi.h-densi.y fuels. We evaluated that UN had 42% more U atoms per uni. volume than UO 2 and a 55% hi.her volume i.crease when accommodati.g one Xe atom i. one i.tersti.i.l of a (2 × 2 × 2) supercell. However, for He, the volume i.crease was 27% lower i. UN. i.teresti.gly, even though the Th atom’s densi.y i. ThN and ThC was lower than that of U atoms i. the UN compound, a si.i.ar trend of volume changes was found. We concluded, therefore, that when we consi.er swelli.g, the local structural symmetry (tetrahedral versus octahedral si.es) i. more i.portant than the densi.y of atoms. The 37 % greater of absolute value of the total energy i.crease due to i.corporati.n of Xe i. ThC versus ThN cannot be explai.ed by the crystal structure si.ce a ThC-Xe supercell has a hi.her latti.e constant than a ThN-Xe correspondi.g supercell. Such results can only be explai.ed by i.vesti.ati.g electroni. structure.

关键词： UN ThN ThC Thermal Conducti.i.y Defects

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Electroni. Transport of Urani.m Mononi.ri.e

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Journal of Modern Physi.s 2021年第10期12卷 1409-1417页

We i.vesti.ated the electroni. heat capaci.y, thermal conducti.i.y, and resi.ti.i.y of UN usi.g Quantum Espresso and EPW code. GGA, PBEsol functi.nal was used. The calculated electroni. heat coeffi.i.nt was found to be si.ni.i.antly reduced (0.0176 J⋅mol-1⋅K-2 versus 0.0006 J⋅mol-1⋅K-2) when the non-local hybri. functi.nal (B3LYP) was used. Furthermore, we calculated electri.al resi.ti.i.y usi.g a very transparent Zi.an’s formula for metals wi.h the Eli.shberg transport coupli.g functi.n as i.plemented i. EPW code for non-spi.-polari.ed calculati.ns. The number of mobi.e electrons i. UN, as a functi.n of temperature, was deri.ed from the rati. of the calculated resi.ti.i.y and avai.able experi.ental data. The electroni. thermal conducti.i.y was evaluated from the calculated electroni. resi.ti.i.y vi. Wi.demann-Franz law wi.h the number of mobi.i.y electrons (nav) i.corporated (averaged over the temperature range 300 K - 1000 K). Both the electroni. thermal conducti.i.y and resi.ti.i.y, as calculated usi.g newly evaluated nav, compare well wi.h experi.ental data at ~700 K, but to reproduce the observed trend as a functi.n of temperature, the number of mobi.e electrons must decrease wi.h the temperature as evaluated.

关键词： UN Electroni. Thermal Conducti.i.y Electroni. Structure Number of Mobi.i.y Electrons Quantum ESPRESSO EPW Codes

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Electroni. Transport of Urani.m Mononi.ri.e

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Journal of Modern Physi.s（现代物理） 2021年第10期

作者： Barbara Szpunar jayangani i. ranasinghe Jerzy A. Szpunar

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