High-Temperature Thermodynamics of Uranium from Ab Initio Modeling
Abstract
:1. Introduction
2. Ab Initio Computational Methodology
3. CALPHAD Methodology
4. Results
5. Summary and Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Method | Atomic Volume (Å3) | Bulk Modulus (GPa) |
---|---|---|
MEAM [30] | 21.49 | 115 |
Pseudopotential [95] | 19.06 | 170 |
Pseudopotential [19] | 20.18 | 176 |
Pseudopotential [96] | 20.32 | 133 |
Pseudopotential [32] | 20.12 | 132 |
All-electron [15] | 20.76 | 120 |
All-electron DFT + OP + SCAILD | 21.00 | 114 |
Experiment [14,94] | 20.89 | 113 |
Temperature | µspin | µorbital | Fmag | Fel | Flat |
---|---|---|---|---|---|
750 | 0.1150 | −0.0870 | −0.0035 | −0.0053 | −0.4342 |
1000 | 0.1383 | −0.1088 | −0.0049 | −0.0239 | −0.6572 |
1250 | 0.1580 | −0.1290 | −0.0061 | −0.0470 | −0.9005 |
1500 | 0.1740 | −0.1480 | −0.0066 | −0.0738 | −1.1571 |
1750 | 0.1860 | −0.1650 | −0.0062 | −0.1041 | −1.4362 |
2000 | 0.1950 | −0.1810 | −0.0048 | −0.1372 | −1.7264 |
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Söderlind, P.; Landa, A.; Moore, E.E.; Perron, A.; Roehling, J.; McKeown, J.T. High-Temperature Thermodynamics of Uranium from Ab Initio Modeling. Appl. Sci. 2023, 13, 2123. https://doi.org/10.3390/app13042123
Söderlind P, Landa A, Moore EE, Perron A, Roehling J, McKeown JT. High-Temperature Thermodynamics of Uranium from Ab Initio Modeling. Applied Sciences. 2023; 13(4):2123. https://doi.org/10.3390/app13042123
Chicago/Turabian StyleSöderlind, Per, Alexander Landa, Emily E. Moore, Aurélien Perron, John Roehling, and Joseph T. McKeown. 2023. "High-Temperature Thermodynamics of Uranium from Ab Initio Modeling" Applied Sciences 13, no. 4: 2123. https://doi.org/10.3390/app13042123