First-principles study of elastic and thermodynamic properties of UO2, γ-UO3 and α-U3O8

Journal of Nuclear Materials(2022)

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摘要
•The elastic moduli as well as Poisson's ratio and the Debye temperature of UO2, γ-UO3, and α-U3O8 polymorphs were calculated.•The anisotropic indexes of above polymorphs were calculated to describe their elastic anisotropy.•The thermodynamic properties of UO2, γ-UO3, and α-U3O8 compounds were predicted up to 2000 K.•Both PBE+U and LDA+U methodologies were used to better describe the physical properties of these uranium oxides.
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关键词
Uranium oxides,Density functional theory,Elastic properties,Thermodynamic properties
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