P. Söderlind, J. Klepeis, A. Landa, R. Hood, A. McMahan, D. Orlikowski, J. Pask, and Lin Yang and John Moriarty
Methods: FPLMTO, EMTO, MGPT, DMFT, LAPW and PW.
Collaborators: HighPressure 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 felectron metals represents a fundamental challenge in condensed matter physics. Their complex geometries, narrow fbands, and extraordinary heavy nuclei require a highly accurate numerical treatment. Also, correlation effects of the felectrons 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 felectron materials. The primary theoretical tools are temperaturedependent PW, FPLMTO, LAPW, and EMTO electronic structure calculations, and manybody and angularforce MGPT atomistic simulations, while dynamical meanfield theory is used where correlation effects are particularly significant. Results to date include temperaturedependent FPLMTO calculations of the equationsofstate, structural stability, elastic moduli, zoneboundary phonons, unrelaxed vacancy formation energies, and ideal shear strengths. DMFT has also been successfully applied to the correlationdriven alphatogamma transition in Ce. We have worked closely with CMMD diamondanvilcell experimentalists. This research effort is also closely coupled to the ongoing study of highpressure strength. In particular, the phase diagram and elastic moduli are crucial inputs for full multiphase strength models.
Recent Publications
 A. Migliori, P. SÃ¶derlind, A. Landa, F. J. Freibert, B. Maiorov, B. J. Ramshaw, and J. B. Betts, "Origin of the multiple configurations that drive the response of deltaplutonium'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 deltaPlutonium from DensityFunctional Theory", Sci. Rep. 5, 15958 (2015)
 P. Söderlind, P. E. A. Turchi, A. Landa, and V. Lordi, "Groundstate properties of RearEarth Metals: and Evaluation of DensityFunctional Theory", J. Phys.: Condens. Mat. 26, 416001 (2014).
 P. Söderlind and A. Landa, "Theoretical Confirmation of GaStabilized AntiFerromagnetism in Plutonium Metal", J. Nucl. Mater. 448, 310 (2014).
 A. Landa, P. Söderlind, and P. E. A. Turchi, "Densityfunctional Study of UMo, NpMo, PuMo, and AmMo 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, "PressureInduced Changes in the Electronic Structure of Americium Metal", Phys. Rev. B 84, 075138 (2011).
 A. Landa, P. Söderlind, and P. E. A. Turchi, "DensityFunctional Study of UMo and UZr 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 deltaPu ", Phys. Rev. B 82, 085117 (2010).
 P. Söderlind, A. Landa, J.E. Klepeis, Y. Suzuki, and A. Migliori, "Elastic Properties of Pu Metal and PuGa Alloys, ", Phys. Rev. B 81, 224110 (2010).
 P. Söderlind and J. E. Klepeis, "Firstprinciples elastic properties of alphaPu, ", Phys. Rev. B 79, 104110 (2009).
 A. Landa, P. Söderlind, and P.E.A. Turchi, "DensityFunctional Study of the UZr System, ", J. Alloys Compd. 478, 103 (2009).
 P. Söderlind, "Quantifying the importance of orbital over spin correlations in deltaPu within densityfunctional theory ," Phys. Rev. B 77, 085101 (2008).
 L.H. Yang, R.Q. Hood, J.E. Pask, and J.E. Klepeis, "Largescale quantum mechanical simulations of highZ metals," J. ComputerAided 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 deltaPlutonium: Sensitivity to 5f Occupancy, ", Phys Rev. B. 76, 245118 (2007).
 A. Landa, P. Söderlind, and L. Vitos, "Densityfunctional calculations of alphaPuGa(Al) alloys ," J. Alloys Compd. 444445 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, "FirstPrinciples Phase
Diagram of the CeTh System, ", Phys. Rev. B 70 224210 (2004).
 P. Söderlind and B. Sadigh, "Densityfunctional 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 deltaPu," J. Phys.: Condens. Mat. 15, (2003) L371.
 P. Söderlind, A. Landa and B. Sadigh, "Densityfunctional investigation of magnetism in deltaPu ," Phys. Rev. B 66, 205109 (2002).
 P. Söderlind, "Ambient pressure phase diagram of plutonium: a unified theory for alphaPu and deltaPu ," 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 Randolph Q. Hood