Ab initio calculations for void swelling bias in α - and δ -plutonium

Sadigh, Babak; Söderlind, Per; Goldman, Nir; Surh, Michael P.

doi:10.1103/physrevmaterials.6.045005

Title: Ab initio calculations for void swelling bias in α - and δ -plutonium

Journal Article · Fri Apr 22 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.045005· OSTI ID:1876981

Sadigh, Babak ^[1];

^[1]; Goldman, Nir ^[1]; Surh, Michael P. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Void swelling can develop in materials under persistent irradiation when nonequilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction biases. In conventional metals, the propensity is determined to the first approximation by comparing point-defect relaxation strains. We thus present DFT-based calculations of structures and formation energies and volumes of point defects in the α and the δ phases of plutonium. Here we discuss the pros and cons of various levels of electronic structure theory: spin polarization, spin-orbit coupling, and orbital polarization. Our results show that lattice defects in δ-Pu, in contrast to most fcc metals, have surprisingly small formation volumes. Equally unexpected are the large defect formation volumes found in the low-symmetry α-Pu phase. Both these unusual properties can be satisfactorily explained from defect-induced spin/orbital moment formation and destruction in the Pu phases. Surprisingly, the point defects in α-Pu are found to induce far larger transformation of the local electronic structure than in δ-Pu. When we use the calculated defect properties to estimate the classic void swelling bias in each of the phases, we find it to be unusually small in δ-Pu but likely much larger in α-Pu. Hence, swelling rates and mechanisms can diverge dramatically between the different phases of Pu. Especially in the transient regime before the formation of large defect clusters, the swelling rate of α-Pu can reliably be expected to be much larger than δ-Pu. However, accurate forecasts over longer times will require the conventional void-swelling theory to be modified to handle the complexities presented by the different Pu phases. As a case in point, we show the possible anomalous temperature dependence of vacancy properties in δ-Pu, caused by entropic contributions from defect-induced spin-lattice fluctuations. Such complications may affect defect-defect interactions and thus alter the void swelling bias.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1876981

Report Number(s):: LLNL-JRNL-828890; 1042735; TRN: US2307357

Journal Information:: Physical Review Materials, Vol. 6, Issue 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (93)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Equilibrium thermodynamics of helium in $δ$ -phase Pu–Ga alloys Karavaev, A. V.; Dremov, V. V.; Ionov, G. V. Acta Materialia, Vol. 79 https://doi.org/10.1016/j.actamat.2014.07.022	journal	October 2014
Density-functional calculation of effective Coulomb interactions in metals Anisimov, V. I.; Gunnarsson, O. Physical Review B, Vol. 43, Issue 10, p. 7570-7574 https://doi.org/10.1103/PhysRevB.43.7570	journal	April 1991
He bubble coarsening by migration and coalescence in annealed Pu–Ga alloys Jeffries, J. R.; Wall, M. A.; Moore, K. T. Journal of Nuclear Materials, Vol. 410, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.01.015	journal	March 2011
Electron localization in the series of actinide metals. The cases of -Pu and Es Pénicaud, M. Journal of Physics: Condensed Matter, Vol. 9, Issue 30 https://doi.org/10.1088/0953-8984/9/30/003	journal	July 1997
Ab initio study of gallium stabilized δ-plutonium alloys and hydrogen–vacancy complexes Hernandez, Sarah C.; Schwartz, Daniel S.; Taylor, Christopher D. Journal of Physics: Condensed Matter, Vol. 26, Issue 23 https://doi.org/10.1088/0953-8984/26/23/235502	journal	May 2014
Plutonium metallurgy: The materials science challenges bridging condensed-matter physics and chemistry Schwartz, A. J. Journal of Alloys and Compounds, Vol. 444-445 https://doi.org/10.1016/j.jallcom.2006.11.108	journal	October 2007
Simple model for localization in -Pu Söderlind, Per; Landa, Alex Modelling and Simulation in Materials Science and Engineering, Vol. 11, Issue 6 https://doi.org/10.1088/0965-0393/11/6/003	journal	September 2003
Orbital polarization in narrow-band systems: Application to volume collapses in light lanthanides Eriksson, Olle; Brooks, M. S. S.; Johansson, Börje Physical Review B, Vol. 41, Issue 10 https://doi.org/10.1103/PhysRevB.41.7311	journal	April 1990
Irradiation creep and swelling Heald, P. T.; Speight, M. V. Philosophical Magazine, Vol. 30, Issue 4 https://doi.org/10.1080/14786437408207240	journal	October 1974
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
On the theory of void formation during irradiation Wiedersich, H. Radiation Effects, Vol. 12, Issue 1-2 https://doi.org/10.1080/00337577208231128	journal	January 1972
Total Energy Calculation of the Magnetocrystalline Anisotropy Energy in the Ferromagnetic $3 d$ Metals Trygg, J.; Johansson, B.; Eriksson, O. Physical Review Letters, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevLett.75.2871	journal	October 1995
Computer simulation study of self irradiation in plutonium Jomard, Gérald; Berlu, Lilian; Rosa, Gaëlle Journal of Alloys and Compounds, Vol. 444-445 https://doi.org/10.1016/j.jallcom.2006.10.157	journal	October 2007
Equilibrium thermodynamics of radiation defect clusters in δ -phase Pu–Ga alloys Karavaev, A. V.; Dremov, V. V.; Ionov, G. V. Journal of Nuclear Materials, Vol. 468 https://doi.org/10.1016/j.jnucmat.2015.11.015	journal	January 2016
High-pressure studies of americium metal: Insights into its position in the actinide series Lindbaum, A.; Heathman, S.; Litfin, K. Physical Review B, Vol. 63, Issue 21 https://doi.org/10.1103/PhysRevB.63.214101	journal	April 2001
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Atomistic simulation of interactions of fracture with defect clusters in delta-Pu Li, RuSong; He, Bin; Zhang, QuanHu Science China Physics, Mechanics and Astronomy, Vol. 54, Issue 10 https://doi.org/10.1007/s11433-011-4466-y	journal	September 2011
Void bias factors due to the anisotropy of the point defect diffusion Borodin, V. A.; Ryazanov, A. I.; Abromeit, C. Journal of Nuclear Materials, Vol. 207 https://doi.org/10.1016/0022-3115(93)90266-2	journal	December 1993
Radiation damage in gallium-stabilized δ-plutonium with helium bubbles Wu, FengChao; Wang, Pei; Liu, XiaoYi Journal of Nuclear Materials, Vol. 484 https://doi.org/10.1016/j.jnucmat.2016.11.018	journal	February 2017
Void nucleation, growth, and coalescence in irradiated metals Surh, Michael P.; Sturgeon, Jess B.; Wolfer, Wilhelm G. Journal of Nuclear Materials, Vol. 378, Issue 1 https://doi.org/10.1016/j.jnucmat.2008.05.009	journal	August 2008
Zero-temperature bulk modulus of alpha-plutonium Ledbetter, H.; Migliori, A.; Betts, J. Physical Review B, Vol. 71, Issue 17 https://doi.org/10.1103/PhysRevB.71.172101	journal	May 2005
Theory of irradiation deformation in non-cubic metals: Effects of anisotropic diffusion Woo, C. H. Journal of Nuclear Materials, Vol. 159 https://doi.org/10.1016/0022-3115(88)90096-7	journal	October 1988
A plutonium α-decay defects production study through displacement cascade simulations with MEAM potential Berlu, L.; Jomard, G.; Rosa, G. Journal of Nuclear Materials, Vol. 374, Issue 3 https://doi.org/10.1016/j.jnucmat.2007.09.012	journal	March 2008
Density-functional investigation of magnetism in $δ$ -Pu Söderlind, Per; Landa, Alex; Sadigh, Babak Physical Review B, Vol. 66, Issue 20 https://doi.org/10.1103/PhysRevB.66.205109	journal	November 2002
Role of electronic and magnetic interactions in defect formation and anomalous diffusion in δ-Pu Hernandez, Sarah C.; Freibert, Franz J.; Uberuaga, Blas P. Journal of Nuclear Materials, Vol. 532 https://doi.org/10.1016/j.jnucmat.2020.152027	journal	April 2020
Gallium stabilization of $δ − Pu$ : Density-functional calculations Sadigh, Babak; Wolfer, Wilhelm G. Physical Review B, Vol. 72, Issue 20 https://doi.org/10.1103/PhysRevB.72.205122	journal	November 2005
Density changes in plutonium observed from accelerated aging using Pu-238 enrichment Chung, B. W.; Thompson, S. R.; Woods, C. H. Journal of Nuclear Materials, Vol. 355, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2006.05.015	journal	September 2006
Is Hund's Second Rule Responsible for the Orbital Magnetism in Solids? Solovyev, I. V.; Liechtenstein, A. I.; Terakura, K. Physical Review Letters, Vol. 80, Issue 26 https://doi.org/10.1103/PhysRevLett.80.5758	journal	June 1998
Density of plutonium metal as a function of age Mulford, R. N. Plutonium futures-The science (Topical conference on Plutonium and actinides), AIP Conference Proceedings https://doi.org/10.1063/1.1292351	conference	January 2000
Density-Functional Calculations of $α$ , $β$ , $γ$ , $δ$ , $δ^{'}$ , and $ϵ$ Plutonium Söderlind, Per; Sadigh, Babak Physical Review Letters, Vol. 92, Issue 18 https://doi.org/10.1103/PhysRevLett.92.185702	journal	May 2004
Effect of temperature and radiation damage on the local atomic structure of metallic plutonium and related compounds Booth, C. H.; Olive, D. T. Advances in Physics: X, Vol. 2, Issue 1 https://doi.org/10.1080/23746149.2016.1243994	journal	October 2016
Atomic structure and phase transformations in Pu alloys Schwartz, A. J.; Cynn, H.; Blobaum, K. J. M. Progress in Materials Science, Vol. 54, Issue 6 https://doi.org/10.1016/j.pmatsci.2009.03.003	journal	August 2009
Absence of magnetic moments in plutonium Lashley, J. C.; Lawson, A.; McQueeney, R. J. Physical Review B, Vol. 72, Issue 5 https://doi.org/10.1103/PhysRevB.72.054416	journal	August 2005
Dilatation et pouvoir thermoelectrique du plutonium α a basse temperature Lallement, R. Journal of Physics and Chemistry of Solids, Vol. 24, Issue 12 https://doi.org/10.1016/0022-3697(63)90105-7	journal	December 1963
First principles electronic structure calculation and simulation of the evolution of radiation defects in plutonium by the density functional theory and the molecular dynamics approach Anisimov, V. I.; Dremov, V. V.; Korotin, M. A. The Physics of Metals and Metallography, Vol. 114, Issue 13 https://doi.org/10.1134/S0031918X13130012	journal	December 2013
MD simulations of phase stability of PuGa alloys: Effects of primary radiation defects and helium bubbles Dremov, V. V.; Sapozhnikov, F. A.; Ionov, G. V. Journal of Nuclear Materials, Vol. 440, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.05.016	journal	September 2013
Ground State Theory of $δ - Pu$ Savrasov, S. Y.; Kotliar, G. Physical Review Letters, Vol. 84, Issue 16 https://doi.org/10.1103/PhysRevLett.84.3670	journal	April 2000
Density-functional theory for plutonium Söderlind, Per; Landa, A.; Sadigh, B. Advances in Physics, Vol. 68, Issue 1 https://doi.org/10.1080/00018732.2019.1599554	journal	January 2019
Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO Bengone, O.; Alouani, M.; Blöchl, P. Physical Review B, Vol. 62, Issue 24 https://doi.org/10.1103/PhysRevB.62.16392	journal	December 2000
Assessing Relativistic Effects and Electron Correlation in the Actinide Metals Th to Pu Sadigh, Babak; Kutepov, Andrey; Landa, Alexander Applied Sciences, Vol. 9, Issue 23 https://doi.org/10.3390/app9235020	journal	November 2019
Characterization and modelling of helium bubbles in self-irradiated plutonium alloys Schwartz *, A. J.; Wall, M. A.; Zocco, T. G. Philosophical Magazine, Vol. 85, Issue 4-7 https://doi.org/10.1080/02678370412331320026	journal	February 2005
The valence-fluctuating ground state of plutonium Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan Science Advances, Vol. 1, Issue 6 https://doi.org/10.1126/sciadv.1500188	journal	July 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Full-Potential Electronic Structure Method Wills, John M.; Eriksson, Olle; Andersson, Per Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-642-15144-6	book	January 2010
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Ambient pressure phase diagram of plutonium: A unified theory for α-Pu and δ-Pu Söderlind, P. Europhysics Letters (EPL), Vol. 55, Issue 4 https://doi.org/10.1209/epl/i2001-00447-3	journal	August 2001
Analysis of density changes in plutonium observed from accelerated aging using Pu-238 enrichment Chung, Brandon W.; Saw, Cheng K.; Thompson, Stephen R. Journal of Alloys and Compounds, Vol. 444-445 https://doi.org/10.1016/j.jallcom.2006.10.017	journal	October 2007
Change in flow stress and ductility of δ-phase Pu–Ga alloys due to self-irradiation damage Arsenlis, A.; Wolfer, W. G.; Schwartz, A. J. Journal of Nuclear Materials, Vol. 336, Issue 1 https://doi.org/10.1016/j.jnucmat.2004.08.017	journal	January 2005
Geometry and electronic structure of $α$ -Pu: A theoretical study Sadigh, Babak; Söderlind, Per; Wolfer, Wilhelm G. Physical Review B, Vol. 68, Issue 24 https://doi.org/10.1103/PhysRevB.68.241101	journal	December 2003
The theory of void nucleation in metals Russell, K. C. Acta Metallurgica, Vol. 26, Issue 10 https://doi.org/10.1016/0001-6160(78)90071-8	journal	October 1978
Structural, thermodynamic, and electronic properties of plutonium oxides from first principles Jomard, Gérald; Amadon, Bernard; Bottin, François Physical Review B, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevB.78.075125	journal	August 2008
The rate theory of swelling due to void growth in irradiated metals Brailsford, A. D.; Bullough, R. Journal of Nuclear Materials, Vol. 44, Issue 2 https://doi.org/10.1016/0022-3115(72)90091-8	journal	August 1972
Self-irradiation effects in plutonium alloys stabilized in the δ-phase Baclet, Nathalie; Dormeval, Marion; Pochet, Pascal Journal of Nuclear Science and Technology, Vol. 39, Issue sup3 https://doi.org/10.1080/00223131.2002.10875430	journal	November 2002
Emergent magnetic moments produced by self-damage in plutonium McCall, S. K.; Fluss, M. J.; Chung, B. W. Proceedings of the National Academy of Sciences, Vol. 103, Issue 46 https://doi.org/10.1073/pnas.0608552103	journal	November 2006
He migration and bubble formation in Ga stabilised δ-Pu Robinson, M.; Kenny, S. D.; Smith, R. Journal of Nuclear Materials, Vol. 444, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.10.017	journal	January 2014
Calculated thermodynamic properties of plutonium metal Robert, G.; Pasturel, A.; Siberchicot, B. Journal of Physics: Condensed Matter, Vol. 15, Issue 49 https://doi.org/10.1088/0953-8984/15/49/015	journal	November 2003
Spin density stabilization of local distortions induced by a monovacancy in $δ$ -Pu Hernandez, Sarah C.; Freibert, Franz J.; Hoagland, Richard G. Physical Review Materials, Vol. 2, Issue 8 https://doi.org/10.1103/PhysRevMaterials.2.085005	journal	August 2018
Atomistic simulations of dislocation dynamics in δ -Pu-Ga alloys Karavaev, A. V.; Dremov, V. V.; Ionov, G. V. Journal of Nuclear Materials, Vol. 496 https://doi.org/10.1016/j.jnucmat.2017.09.005	journal	December 2017
Density functional theory study of defects in unalloyed δ-Pu Hernandez, S. C.; Freibert, F. J.; Wills, J. M. Scripta Materialia, Vol. 134 https://doi.org/10.1016/j.scriptamat.2017.02.025	journal	June 2017
Vibrational order in Pu _0.98 Ga _0.02 Lawson, A. C.; Martinez, T. B.; Von Dreele, R. B. Philosophical Magazine B, Vol. 80, Issue 11 https://doi.org/10.1080/13642810008216511	journal	November 2000
The crystal structure of alpha plutonium metal Zachariasen, W. H.; Ellinger, F. H. Acta Crystallographica, Vol. 16, Issue 8 https://doi.org/10.1107/S0365110X63002012	journal	August 1963
Invar effect in Pu-Ga alloys Lawson, A. C.; Roberts, J. A.; Martinez, B. Philosophical Magazine B, Vol. 82, Issue 18 https://doi.org/10.1080/13642810208222945	journal	December 2002
Influence of Phase Stability on Radiation Damage Properties: Plutonium-Gallium Alloys Valone, Steve; Baskes, Michael I.; Uberuaga, Blas P. MRS Proceedings, Vol. 1043 https://doi.org/10.1557/PROC-1043-T04-03	journal	January 2007
A unified picture of the crystal structures of metals Söderlind, Per; Eriksson, Olle; Johansson, Börje Nature, Vol. 374, Issue 6522 https://doi.org/10.1038/374524a0	journal	April 1995
Stress−induced diffusion of point defects to spherical sinks Wolfer, W. G.; Ashkin, M. Journal of Applied Physics, Vol. 46, Issue 2 https://doi.org/10.1063/1.321679	journal	February 1975
Structural investigation of californium under pressure Heathman, S.; Le Bihan, T.; Yagoubi, S. Physical Review B, Vol. 87, Issue 21 https://doi.org/10.1103/PhysRevB.87.214111	journal	June 2013
Cancellation of spin and orbital magnetic moments in δ-Pu: Theory Söderlind, Per Journal of Alloys and Compounds, Vol. 444-445 https://doi.org/10.1016/j.jallcom.2006.10.084	journal	October 2007
Phonon and magnetic structure in δ-plutonium from density-functional theory Söderlind, Per; Zhou, F.; Landa, A. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep15958	journal	October 2015
Fully unconstrained noncollinear magnetism within the projector augmented-wave method Hobbs, D.; Kresse, G.; Hafner, J. Physical Review B, Vol. 62, Issue 17 https://doi.org/10.1103/PhysRevB.62.11556	journal	November 2000
First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund's exchange, spin-orbit coupling, and crystal structure Amadon, Bernard Physical Review B, Vol. 94, Issue 11 https://doi.org/10.1103/PhysRevB.94.115148	journal	September 2016
Elastic moduli of δ-Pu ²³⁹ reveal aging in real time Maiorov, Boris; Betts, Jonathan B.; Söderlind, Per Journal of Applied Physics, Vol. 121, Issue 12 https://doi.org/10.1063/1.4978509	journal	March 2017
Diffusion of vacancies and interstitials to edge dislocations Wolfer, W. G.; Ashkin, M. Journal of Applied Physics, Vol. 47, Issue 3 https://doi.org/10.1063/1.322710	journal	March 1976
First-principles thermodynamic calculations for δ-Pu and ε-Pu Wang, Yi; Sun, Yunfeng Journal of Physics: Condensed Matter, Vol. 12, Issue 21 https://doi.org/10.1088/0953-8984/12/21/101	journal	May 2000
Effects of self-irradiation in plutonium alloys Chung, B. W.; Lema, K. E.; Allen, P. G. Journal of Nuclear Materials, Vol. 471 https://doi.org/10.1016/j.jnucmat.2015.09.028	journal	April 2016
Structural properties of plutonium from first-principles theory Söderlind, Per; Wills, J. M.; Johansson, B. Physical Review B, Vol. 55, Issue 4 https://doi.org/10.1103/PhysRevB.55.1997	journal	January 1997
Stability of oxygen point defects in ${UO}_{2}$ by first-principles $DFT + U$ calculations: Occupation matrix control and Jahn-Teller distortion Dorado, Boris; Jomard, Gérald; Freyss, Michel Physical Review B, Vol. 82, Issue 3 https://doi.org/10.1103/PhysRevB.82.035114	journal	July 2010
Physical mechanism of δ-δ′-ε phase stability in plutonium Li, Chun-Mei; Johansson, Börje; Vitos, Levente Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-06009-1	journal	July 2017
Multi Scale Study of Self-irradiation Effects in Plutonium Alloys Berlu, Lilian; Rosa, Gaëlle; Jomard, Gérald MRS Proceedings, Vol. 1104 https://doi.org/10.1557/PROC-1104-NN07-11	journal	January 2008
Collision cascades in pure δ-plutonium Kubota, Alison; Wolfer, Wilhelm G.; Valone, Steven M. Journal of Computer-Aided Materials Design, Vol. 14, Issue 3 https://doi.org/10.1007/s10820-007-9057-x	journal	October 2007
Phonon density of states for α-plutonium from density-functional theory Söderlind, Per; Yang, Lin H. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-55343-z	journal	December 2019
Temperature-dependent defect properties from ion-irradiation in Pu(Ga) Fluss, M. J.; Wirth, B. D.; Wall, M. Journal of Alloys and Compounds, Vol. 368, Issue 1-2 https://doi.org/10.1016/j.jallcom.2003.08.080	journal	April 2004
Calculated Phonon Spectra of Plutonium at High Temperatures Dai, X. Science, Vol. 300, Issue 5621 https://doi.org/10.1126/science.1083428	journal	May 2003
Linear methods in band theory Andersen, O. Krogh Physical Review B, Vol. 12, Issue 8 https://doi.org/10.1103/PhysRevB.12.3060	journal	October 1975
Computer Simulation of Helium Effects in Plutonium During the Aging Process of Self-Radiation Damage Ao, Bingyun; Chen, Piheng; Shi, Peng Communications in Computational Physics, Vol. 11, Issue 4 https://doi.org/10.4208/cicp.290610.210111s	journal	April 2012
Intrinsic Nanoscience of δ Pu–Ga Alloys: Local Structure and Speciation, Collective Behavior, Nanoscale Heterogeneity, and Aging Mechanisms Conradson, Steven D.; Bock, Nicolas; Castro, Julio M. The Journal of Physical Chemistry C, Vol. 118, Issue 16 https://doi.org/10.1021/jp5004038	journal	April 2014
Origin of the multiple configurations that drive the response of δ-plutonium’s elastic moduli to temperature Migliori, Albert; Söderlind, Per; Landa, Alexander Proceedings of the National Academy of Sciences, Vol. 113, Issue 40 https://doi.org/10.1073/pnas.1609215113	journal	September 2016
Molecular dynamics evaluation of the impact of Ga, He, and vacancy concentration on the mechanical properties of Ga-stabilized δ-Pu Dremov, V. V.; Karavaev, A. V.; Sapozhnikov, F. A. Journal of Nuclear Materials, Vol. 414, Issue 3 https://doi.org/10.1016/j.jnucmat.2011.05.038	journal	July 2011
Novel electronic configuration in ∂−Pu Eriksson, Olle; Becker, J. D.; Balatsky, A. V. Journal of Alloys and Compounds, Vol. 287, Issue 1-2 https://doi.org/10.1016/S0925-8388(99)00063-8	journal	June 1999
Vacancy formation in δ-plutonium: A density-functional study in the generalized gradient approximation Robert, G.; Pasturel, A.; Siberchicot, B. Europhysics Letters (EPL), Vol. 71, Issue 3 https://doi.org/10.1209/epl/i2005-10094-2	journal	August 2005
Lattice constants and anisotropic microstrain at low temperature in ²⁴² Pu–Ga alloys Lawson *, A. C.; Roberts, J. A.; Martinez, B. Philosophical Magazine, Vol. 85, Issue 18 https://doi.org/10.1080/14786430412331314681	journal	June 2005
When magnetism can stabilize the crystal structure of metals Soderlind, P.; Moore, K. Scripta Materialia, Vol. 59, Issue 12 https://doi.org/10.1016/j.scriptamat.2008.08.031	journal	December 2008
The influence of defects on magnetic properties of fcc-Pu Shorikov, A. O.; Anisimov, V. I.; Korotin, M. A. Journal of Experimental and Theoretical Physics, Vol. 117, Issue 4 https://doi.org/10.1134/S1063776113120091	journal	October 2013

Similar Records

Influence of point defects on the electronic and topological properties of monolayer WTe2

Journal Article · Mon Jul 06 00:00:00 EDT 2020 · Physical Review. B · OSTI ID:1876981

Muechler, Lukas; Hu, Wei; Lin, Lin; +2 more

Dielectric screening and vacancy formation for large neutral and charged SinHm (n>1500) nanocrystals using real-space pseudopotentials

Journal Article · Tue May 31 00:00:00 EDT 2022 · Physical Review Materials · OSTI ID:1876981

Liao, Timothy; Liou, Kai-Hsin; Chelikowsky, James R.

Mass enhancement in 3d and s-p perovskites from symmetry breaking

Journal Article · Fri Apr 09 00:00:00 EDT 2021 · Physical Review. B · OSTI ID:1876981

Wang, Zhi; Malyi, Oleksandr I.; Zhao, Xingang; +1 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
defects
structural properties
first-principles calculations
irradiation effects
surface and interfacial phenomena
magnetism
spin-orbit coupling
electronic structure
cold atoms and matter waves

Title: Ab initio calculations for void swelling bias in α - and δ -plutonium

Citation Formats

References (93)

Similar Records

Related Subjects