2022
DOI: 10.1016/j.jnucmat.2021.153278
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The u3si2-H system

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Cited by 9 publications
(4 citation statements)
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“…Not considering spin-orbit coupling (SOC) for UO 2 can yield reasonable lattice parameters and bulk moduli, [99][100][101][102] and the SOC effect is not considered in most of investigations of U 3 Si 2 [103][104][105] due to its negligible impact on its structural, mechanical and electronic properties. 51 For the defective UN system, although the formation energies of point defects with and without the consideration of SOC exhibit a significant decrease, energetic value comparisons show the same trend.…”
Section: Computational Detailsmentioning
confidence: 99%
“…Not considering spin-orbit coupling (SOC) for UO 2 can yield reasonable lattice parameters and bulk moduli, [99][100][101][102] and the SOC effect is not considered in most of investigations of U 3 Si 2 [103][104][105] due to its negligible impact on its structural, mechanical and electronic properties. 51 For the defective UN system, although the formation energies of point defects with and without the consideration of SOC exhibit a significant decrease, energetic value comparisons show the same trend.…”
Section: Computational Detailsmentioning
confidence: 99%
“…x approaching 0) and still has highest (least favourable) formation energy at x = 0.25. Shivprasad et al [12] suggested that there are two stages of hydrogen absorption. We propose that this may be connected to H residing at different sites.…”
Section: Resultsmentioning
confidence: 99%
“…The unit cell volume increases almost linearly with hydrogen concentration, with ~3.3% volume expansion per formula unit x in U3Si2Hx. To the extent we can apply a linear relationship to recent experimental unit cell volume results [12], this suggests 4.3% volume expansion per H. This ratio is used below to estimate stoichiometry from lattice strain.…”
Section: Resultsmentioning
confidence: 99%
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