Matches in SemOpenAlex for { <https://semopenalex.org/work/W2943555107> ?p ?o ?g. }
- W2943555107 endingPage "145" @default.
- W2943555107 startingPage "137" @default.
- W2943555107 abstract "Abstract The bulk properties of uranium dioxide (UO2) have been investigated using Hubbard corrected density functional theory (DFT + U) calculations. Monitoring of the occupation matrix for 5 f electrons of the uranium atoms is found to be crucial to avoid metastable state solutions and consequently to obtain the true ground state properties of bulk UO2. The lattice contribution to the thermal conductivity was obtained by the solution of the Boltzmann transport equation for phonons based on the interatomic force constants obtained from DFT + U calculations. Furthermore, the relative stabilities of noble gases (He, Ne, Ar, Kr, and Xe) in the octahedral interstitial site of bulk UO2 and their migration are revisited. The effect of the supercell approach for point defects is taken into account by considering the long-range elastic interactions. The computed incorporation energies and energy barriers indicate a size-dependent mechanism for the interstitial migration of noble gases." @default.
- W2943555107 created "2019-05-09" @default.
- W2943555107 creator A5043859984 @default.
- W2943555107 creator A5076653873 @default.
- W2943555107 date "2019-08-01" @default.
- W2943555107 modified "2023-09-24" @default.
- W2943555107 title "Thermal conductivity and diffusion mechanisms of noble gases in uranium dioxide: A DFT+U study" @default.
- W2943555107 cites W1479967751 @default.
- W2943555107 cites W1754932684 @default.
- W2943555107 cites W1968699027 @default.
- W2943555107 cites W1970127494 @default.
- W2943555107 cites W1971182549 @default.
- W2943555107 cites W1979544533 @default.
- W2943555107 cites W1986488070 @default.
- W2943555107 cites W1989203892 @default.
- W2943555107 cites W1989760697 @default.
- W2943555107 cites W1991149034 @default.
- W2943555107 cites W1996276876 @default.
- W2943555107 cites W1997994138 @default.
- W2943555107 cites W2005035867 @default.
- W2943555107 cites W2005406973 @default.
- W2943555107 cites W2007103315 @default.
- W2943555107 cites W2008455510 @default.
- W2943555107 cites W2011984317 @default.
- W2943555107 cites W2012111359 @default.
- W2943555107 cites W2014970025 @default.
- W2943555107 cites W2016168218 @default.
- W2943555107 cites W2017347525 @default.
- W2943555107 cites W2018594222 @default.
- W2943555107 cites W2019360187 @default.
- W2943555107 cites W2020164321 @default.
- W2943555107 cites W2021797326 @default.
- W2943555107 cites W2033431655 @default.
- W2943555107 cites W2036093546 @default.
- W2943555107 cites W2036113194 @default.
- W2943555107 cites W2036770011 @default.
- W2943555107 cites W2036812550 @default.
- W2943555107 cites W2045192142 @default.
- W2943555107 cites W2050648421 @default.
- W2943555107 cites W2053887640 @default.
- W2943555107 cites W2060515104 @default.
- W2943555107 cites W2062104146 @default.
- W2943555107 cites W2064922283 @default.
- W2943555107 cites W2065387791 @default.
- W2943555107 cites W2067570922 @default.
- W2943555107 cites W2068991351 @default.
- W2943555107 cites W2071096088 @default.
- W2943555107 cites W2077794522 @default.
- W2943555107 cites W2081960008 @default.
- W2943555107 cites W2083222334 @default.
- W2943555107 cites W2086692445 @default.
- W2943555107 cites W2087948481 @default.
- W2943555107 cites W2088098261 @default.
- W2943555107 cites W2088342856 @default.
- W2943555107 cites W2090370233 @default.
- W2943555107 cites W2112893755 @default.
- W2943555107 cites W2124843266 @default.
- W2943555107 cites W2129740660 @default.
- W2943555107 cites W2131782789 @default.
- W2943555107 cites W2155862325 @default.
- W2943555107 cites W2157058142 @default.
- W2943555107 cites W2158153244 @default.
- W2943555107 cites W2201050583 @default.
- W2943555107 cites W2277921262 @default.
- W2943555107 cites W2317930506 @default.
- W2943555107 cites W2326019844 @default.
- W2943555107 cites W2331299000 @default.
- W2943555107 cites W2417494720 @default.
- W2943555107 cites W2562788341 @default.
- W2943555107 cites W2616044015 @default.
- W2943555107 cites W2619593478 @default.
- W2943555107 cites W2753817813 @default.
- W2943555107 cites W2760935589 @default.
- W2943555107 cites W2761476377 @default.
- W2943555107 cites W2763127326 @default.
- W2943555107 cites W2766244870 @default.
- W2943555107 cites W2778086665 @default.
- W2943555107 cites W2790563254 @default.
- W2943555107 cites W2905327323 @default.
- W2943555107 cites W2905328780 @default.
- W2943555107 cites W3015560704 @default.
- W2943555107 cites W4255279104 @default.
- W2943555107 cites W832976576 @default.
- W2943555107 cites W2069115531 @default.
- W2943555107 doi "https://doi.org/10.1016/j.jnucmat.2019.04.040" @default.
- W2943555107 hasPublicationYear "2019" @default.
- W2943555107 type Work @default.
- W2943555107 sameAs 2943555107 @default.
- W2943555107 citedByCount "20" @default.
- W2943555107 countsByYear W29435551072019 @default.
- W2943555107 countsByYear W29435551072020 @default.
- W2943555107 countsByYear W29435551072021 @default.
- W2943555107 countsByYear W29435551072022 @default.
- W2943555107 countsByYear W29435551072023 @default.
- W2943555107 crossrefType "journal-article" @default.
- W2943555107 hasAuthorship W2943555107A5043859984 @default.
- W2943555107 hasAuthorship W2943555107A5076653873 @default.
- W2943555107 hasConcept C121332964 @default.