P. Söderlind, J. Klepeis, A. Landa, B. Sadigh, F. Zhou, R. Hood, A. McMahan, D. Orlikowski, J. Pask, and Lin Yang and John Moriarty
Methods: FP-LMTO, EMTO, MGPT, DMFT, LAPW and PW.
Collaborators: High-Pressure Physics Group (LLNL), Richard Scalettar (UC Davis), Levente Vitos (KTH, Stockholm), Alexander Lichtenstein (University of Hamburg, Germany)
|Elastic constants for plutonium metal |
|Phase ||C11 ||C22 ||C33 ||C44 ||C55 ||C66 ||C12 ||C13 ||C23 ||C15 ||C25 ||C35 ||C46 |
|α ||120 ||109 ||86.2 ||43.4 ||50.6 ||43.7 ||-9.3 ||1.1 ||-11.5 ||22.1 ||20.2 ||21.9 ||-0.25 |
|β ||75.4 ||64.4 ||65.1 ||32.2 ||22.4 ||27.2 ||27.0 ||20.6 ||23.1 ||20.6 ||21.5 ||19.4 ||-0.95 |
|γ ||81.0 ||63.7 ||70.5 ||21.6 ||11.9 ||21.7 ||31.5 ||22.6 ||22.6 || || || || |
|δ ||65.0 || || ||38.0 || || ||29.0 || || || || || || |
|δ′ ||64.7 || ||62.0 ||42.1 || ||42.2 ||43.2 ||29.6 || || || || || |
Calculated elastic constants for alpha, beta, gamma, delta, and delta' plutonium
Predicting the properties of f-electron metals represents a fundamental challenge in condensed matter physics. Their complex geometries, narrow f-bands, and extraordinary heavy nuclei require a highly accurate numerical treatment. Also, correlation effects of the f-electrons impose a special challenge to theoreticians in some regimes. Our goal is the development of accurate multiphase equations of state, phase diagrams, and melt curves for f-electron materials. The primary theoretical tools are temperature-dependent PW, FP-LMTO, LAPW, and EMTO electronic structure calculations, and many-body and angular-force MGPT atomistic simulations, while dynamical mean-field theory is used where correlation effects are particularly significant. Results to date include temperature-dependent FP-LMTO calculations of the equations-of-state, structural stability, elastic moduli, zone-boundary phonons, unrelaxed vacancy formation energies, and ideal shear strengths. DMFT has also been successfully applied to the correlation-driven alpha-to-gamma transition in Ce. We have worked closely with CMMD diamond-anvil-cell experimentalists. This research effort is also closely coupled to the ongoing study of high-pressure strength. In particular, the phase diagram and elastic moduli are crucial inputs for full multi-phase strength models.
- A. Migliori, P. Söderlind, A. Landa, F. J. Freibert, B. Maiorov, B. J. Ramshaw, and J. B. Betts, "Origin of the multiple configurations that drive the response of delta-plutonium's elastic moduli to temperature", Proceedings of the National Academy of Sciences of the U.S.A., 113, 11158 (2016).
- P. Söderlind, F. Zhou, A. Landa, and J. E. Klepeis, "Phonon and Magentic Structure in delta-Plutonium from Density-Functional Theory", Sci. Rep. 5, 15958 (2015)
- P. Söderlind, P. E. A. Turchi, A. Landa, and V. Lordi, "Ground-state properties of Rear-Earth Metals: and Evaluation of Density-Functional Theory", J. Phys.: Condens. Mat. 26, 416001 (2014).
- P. Söderlind and A. Landa, "Theoretical Confirmation of Ga-Stabilized Anti-Ferromagnetism in Plutonium Metal", J. Nucl. Mater. 448, 310 (2014).
- A. Landa, P. Söderlind, and P. E. A. Turchi, "Density-functional Study of U-Mo, Np-Mo, Pu-Mo, and Am-Mo Alloys", J. Nucl. Mat 434, 31 (2013).
- J. R. Jeffries, P. Söderlind, H. Cynn, A. Landa, W. J. Evans, S.T. Weir, Y. K. Vohra, and G. Lander, "Magnetism and Structural Distortions in Uranium Sulfide Under Pressure", Phys. Rev, B 87, 214104 (2013).
- P. Söderlind, K. T. Moore, A. Landa, B. Sadigh, and J. A. Bradley, "Pressure-Induced Changes in the Electronic Structure of Americium Metal", Phys. Rev. B 84, 075138 (2011).
- A. Landa, P. Söderlind, and P. E. A. Turchi, "Density-Functional Study of U-Mo and U-Zr Alloys", J. Nucl. Mater. 414, 132 (2011).
- E. Gorelov, J. Kolorenc, T. Wehling, H. Hafermann, A. B. Shick, A. N. Rubtsov, A. Landa, A. K. McMahan, V. I. Anisimov, M. I. Katsnelson, and A. I. Lichtenstein, "Importance of Full Coulomb Interactions for Understanding the Electronic Structure of delta-Pu ", Phys. Rev. B 82, 085117 (2010).
- P. Söderlind, A. Landa, J.E. Klepeis, Y. Suzuki, and A. Migliori, "Elastic Properties of Pu Metal and Pu-Ga Alloys, ", Phys. Rev. B 81, 224110 (2010).
- P. Söderlind and J. E. Klepeis, "First-principles elastic properties of alpha-Pu, ", Phys. Rev. B 79, 104110 (2009).
- A. Landa, P. Söderlind, and P.E.A. Turchi, "Density-Functional Study of the U-Zr System, ", J. Alloys Compd. 478, 103 (2009).
- P. Söderlind, "Quantifying the importance of orbital over spin correlations in delta-Pu within density-functional theory ," Phys. Rev. B 77, 085101 (2008).
- L.H. Yang, R.Q. Hood, J.E. Pask, and J.E. Klepeis, "Large-scale quantum mechanical simulations of high-Z metals," J. Computer-Aided Mater. Des. 14, 337 (2007).
- J.-X Zhu, A. K. McMahan, M. D. Jones, T. Durakiewicz, J. J. Joyce, J. M. Wills, and R. C. Albers, "Spectral Properties of delta-Plutonium: Sensitivity to 5f Occupancy, ", Phys Rev. B. 76, 245118 (2007).
- A. Landa, P. Söderlind, and L. Vitos, "Density-functional calculations of alpha-Pu-Ga(Al) alloys ," J. Alloys Compd. 444-445 296 (2007)
- K. T. Moore, G. van Lann, R. G. Haire, M. A. Wall, A. J. Schwartz, and P. Söderlind, "Emergence of Strong Exchange Interaction in the actinide series: The driving force for magnetic stabilization in Curium ", Phys. Rev. Lett. 98, 236402 (2007).
- K. T. Moore, P. Söderlind, A. J. Schwartz, and D. E. Laughlin, "Symmetry and Stability of delta Plutonium: The Influence of Electronic Structure ," Phys. Rev. Lett. 96, 206402 (2006).
- P. Söderlind and A. Landa, "Crystal Stability and Equation of State for Americium: Theory, ", Phys. Rev. B 72 024109 (2005).
- A. Landa, P. Söderlind, A. Ruban, L. Vitos, and L. Pourovskii, "First-Principles Phase Diagram of the Ce-Th System, ", Phys. Rev. B 70 224210 (2004).
- P. Söderlind and B. Sadigh, "Density-functional calculations of alpha, beta, gamma, delta, delta', and epsilon plutonium ," Phys. Rev. Lett. 92, 185702 (2004).
- A. Landa, P. Söderlind, and A. Ruban, "Monte Carlo Simulations of the Stability of delta-Pu," J. Phys.: Condens. Mat. 15, (2003) L371.
- P. Söderlind, A. Landa and B. Sadigh, "Density-functional investigation of magnetism in delta-Pu ," Phys. Rev. B 66, 205109 (2002).
- P. Söderlind, "Ambient pressure phase diagram of plutonium: a unified theory for alpha-Pu and delta-Pu ," Europhys. Lett. 55, 525 (2001).
- P. Söderlind, "Theory of the crystal structures of cerium and the light actinides ," Adv. Phys. 47, 959 (1998).
Maintained by Lorin X. Benedict