Interatomic Potential and Thermodynamic Property of Diatomic Uranium

Xiu Lin Zeng; Xue Hai Ju; Si Yu Xu

doi:10.4028/www.scientific.net/AMR.550-553.2810

Paper Titles

Research on Heat Transfer Properties and Insulation Mechanism of FHP-Vc Inorganic Composite Silicate Insulation Board
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Low Temperature Oxidation Effects on Lignite Molecular Structure
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Thermodynamic Investigation of Acetic Acid Steam Reforming for Hydrogen Production
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First-Principles Investigations on Electronic, Elastic and Thermodynamic Properties of VN under High Pressure
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Interatomic Potential and Thermodynamic Property of Diatomic Uranium
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Calculation of Thermodynamic and Thermoelastic Properties for Ductile B2-YAg Intermetallics with Molecular Dynamics
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Nano-ZnO Photocatalytic Kinetics Based on Photo-Layer Model
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Degradation Pathway and Kinetics of Vanillin with Gordonia sp.
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Experimental Study on the Mineral Processing of a High-Clay and Lean Hematite
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Interatomic Potential and Thermodynamic Property of Diatomic Uranium

Abstract:

Potential energy scan for U2 was performed by density functional theory (DFT) method at the B3LYP level in combination with the (ECP80MWB_AVQZ + 2f) basis set. The dissociation energy of U2, after being corrected for the zero-point vibrational energy, is 2.482 eV, which is in good agreement with the experiment. The calculated energy was fit to the typical potential functions of Morse, Lennard-Jones (L-J) and Rydberg. Both the Morse and Rydberg functions are good representatives of the potentials, but the Lennard-Jones function is not. The anharmonicity constant is very small. The anharmonic frequency is 113.99 cm^–1. Thermodynamic properties of entropy and heat capacity at 298.2 K – 1500 K were calculated by using DFT-B3LYP computational results and Morse parameters, respectively. The relationship between entropy and temperature was established.