Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory
Abstract
Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the cii elastic moduli, resulting in a significantly softer shear modulus (G). Combined with a nearly invariant bulk modulus (B), the quotient B/G increases dramatically for U–6Nb, suggesting a more ductile material. Lattice dynamics from a harmonic model coupled with a DFT+OP electronic structure is applied for α uranium, and the obtained phonon density of states compares well with inelastic neutron-scattering measurements. The Debye temperature associated with the lattice dynamics falls within the range of experimentally observed Debye temperatures and it also validates our quasi-harmonic (QH) phonon model. The QH Debye–Grüneisen phonon method is combined with a DFT+OP electronic structure and used to explore the anisotropic thermal expansion in α uranium. The anomalous negative thermal expansion (contraction) of the b lattice parameter of the α-phase orthorhombic cell is relatively well reproduced from a free-energy model consisting of QH-phonon and DFT+OP electronic structure contributions.
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1815361
- Report Number(s):
- LLNL-JRNL-823214
Journal ID: ISSN 2076-3417; 1035808; TRN: US2213521
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Sciences
- Additional Journal Information:
- Journal Volume: 11; Journal Issue: 12; Journal ID: ISSN 2076-3417
- Publisher:
- MDPI
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; U-6Nb; elastic constants; negative thermal expansion; actinides; phonons
Citation Formats
Söderlind, Per, Yang, Lin H., Landa, Alexander, and Wu, Amanda. Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory. United States: N. p., 2021.
Web. doi:10.3390/app11125643.
Söderlind, Per, Yang, Lin H., Landa, Alexander, & Wu, Amanda. Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory. United States. https://doi.org/10.3390/app11125643
Söderlind, Per, Yang, Lin H., Landa, Alexander, and Wu, Amanda. Fri .
"Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory". United States. https://doi.org/10.3390/app11125643. https://www.osti.gov/servlets/purl/1815361.
@article{osti_1815361,
title = {Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory},
author = {Söderlind, Per and Yang, Lin H. and Landa, Alexander and Wu, Amanda},
abstractNote = {Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the cii elastic moduli, resulting in a significantly softer shear modulus (G). Combined with a nearly invariant bulk modulus (B), the quotient B/G increases dramatically for U–6Nb, suggesting a more ductile material. Lattice dynamics from a harmonic model coupled with a DFT+OP electronic structure is applied for α uranium, and the obtained phonon density of states compares well with inelastic neutron-scattering measurements. The Debye temperature associated with the lattice dynamics falls within the range of experimentally observed Debye temperatures and it also validates our quasi-harmonic (QH) phonon model. The QH Debye–Grüneisen phonon method is combined with a DFT+OP electronic structure and used to explore the anisotropic thermal expansion in α uranium. The anomalous negative thermal expansion (contraction) of the b lattice parameter of the α-phase orthorhombic cell is relatively well reproduced from a free-energy model consisting of QH-phonon and DFT+OP electronic structure contributions.},
doi = {10.3390/app11125643},
journal = {Applied Sciences},
number = 12,
volume = 11,
place = {United States},
year = {Fri Jun 18 00:00:00 EDT 2021},
month = {Fri Jun 18 00:00:00 EDT 2021}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
A constitutive model for a uranium-niobium alloy
journal, July 2006
- Zubelewicz, A.; Addessio, F. L.; Cady, C. M.
- Journal of Applied Physics, Vol. 100, Issue 1
Crystal Structure Variations in Alpha Uranium at Low Temperatures
journal, January 1963
- Barrett, C. S.; Mueller, M. H.; Hitterman, R. L.
- Physical Review, Vol. 129, Issue 2
Large Harmonic Softening of the Phonon Density of States of Uranium
journal, April 2001
- Manley, M. E.; Fultz, B.; McQueeney, R. J.
- Physical Review Letters, Vol. 86, Issue 14
High-temperature phonon stabilization of -uranium from relativistic first-principles theory
journal, February 2012
- Söderlind, Per; Grabowski, B.; Yang, L.
- Physical Review B, Vol. 85, Issue 6
FIRST-PRINCIPLES STUDY ON THE THERMODYNAMIC DEFECT AND CRYSTAL STRUCTURE OF U-12.5 AT% Nb ALLOY
journal, March 2015
- Wang, Jin-Tao; Yu, Wen-Li; Wang, Tao
- International Journal of Heat and Technology, Vol. 33, Issue 1
The Nb-U (Niobium-Uranium) system
journal, June 1998
- Koike, J.; Kassner, M. E.; Tate, R. E.
- Journal of Phase Equilibria, Vol. 19, Issue 3
The kinetics of cellular segregation reactions
journal, January 1959
- Cahn, J. W.
- Acta Metallurgica, Vol. 7, Issue 1
The effect of low-temperature aging on the microstructure and deformation of uranium- 6 wt% niobium: An in-situ neutron diffraction study
journal, December 2016
- Brown, D. W.; Bourke, M. A. M.; Clarke, A. J.
- Journal of Nuclear Materials, Vol. 481
Electronic and phonon properties of six crystalline phases of Pu metal
journal, December 1998
- Wallace, Duane C.
- Physical Review B, Vol. 58, Issue 23
First-principles elastic properties of
journal, March 2009
- Söderlind, Per; Klepeis, John E.
- Physical Review B, Vol. 79, Issue 10
Orbital polarization in narrow-band systems: Application to volume collapses in light lanthanides
journal, April 1990
- Eriksson, Olle; Brooks, M. S. S.; Johansson, Börje
- Physical Review B, Vol. 41, Issue 10
Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory
journal, May 2020
- Landa, Alexander; Söderlind, Per; Wu, Amanda
- Applied Sciences, Vol. 10, Issue 10
First-principles elastic and structural properties of uranium metal
journal, August 2002
- Söderlind, Per
- Physical Review B, Vol. 66, Issue 8
The lattice parameter – composition relationship of the body centered cubic uranium-niobium alloys
journal, December 2020
- Zhang, Jianzhong; Hackenberg, Robert E.; Watkins, Erik B.
- Journal of Nuclear Materials, Vol. 542
Kinetics of Lamellar Decomposition Reactions in U-Nb Alloys
journal, June 2011
- Hackenberg, Robert E.; Volz, Heather M.; Papin, Pallas A.
- Solid State Phenomena, Vol. 172-174
First principles calculations of the structure and elastic constants of α, β and γ uranium
journal, February 2013
- Beeler, Benjamin; Deo, Chaitanya; Baskes, Michael
- Journal of Nuclear Materials, Vol. 433, Issue 1-3
X-ray diffraction analyses of aged U–Nb alloys
journal, October 2007
- Volz, H. M.; Hackenberg, R. E.; Kelly, A. M.
- Journal of Alloys and Compounds, Vol. 444-445
Thermal expansion of alpha uranium
journal, January 1966
- Lloyd, Lowell T.; Barrett, C. S.
- Journal of Nuclear Materials, Vol. 18, Issue 1
Equation of state, phase stability, and phase transformations of uranium-6 wt. % niobium under high pressure and temperature
journal, May 2018
- Zhang, Jianzhong; Vogel, Sven; Brown, Donald
- Journal of Applied Physics, Vol. 123, Issue 17
Revisiting thermodynamics and kinetic diffusivities of uranium–niobium with Bayesian uncertainty analysis
journal, December 2016
- Duong, Thien C.; Hackenberg, Robert E.; Landa, Alex
- Calphad, Vol. 55
Thermal expansion of alpha-uranium single crystals
journal, January 1961
- Lloyd, Lowell T.
- Journal of Nuclear Materials, Vol. 3, Issue 1
Thermodynamic modeling of the U–Mn and U–Nb systems
journal, October 2008
- Liu, X. J.; Li, Z. S.; Wang, J.
- Journal of Nuclear Materials, Vol. 380, Issue 1-3
Phonon and magnetic structure in δ-plutonium from density-functional theory
journal, October 2015
- Söderlind, Per; Zhou, F.; Landa, A.
- Scientific Reports, Vol. 5, Issue 1
Low temperature age hardening in U–13at.% Nb: An assessment of chemical redistribution mechanisms
journal, September 2009
- Clarke, A. J.; Field, R. D.; Hackenberg, R. E.
- Journal of Nuclear Materials, Vol. 393, Issue 2
Decomposition of gamma phase in a uranium-9.5 wt % niobium alloy
journal, August 1972
- Djurić, B.
- Journal of Nuclear Materials, Vol. 44, Issue 2
Investigation of the discontinuous precipitation of U-Nb alloys via thermodynamic analysis and phase-field modeling
journal, April 2020
- Duong, Thien C.; Hackenberg, Robert E.; Attari, Vahid
- Computational Materials Science, Vol. 175
In Situ Time-Resolved Phase Evolution and Phase Transformations in U-6 Wt Pct Nb
journal, April 2019
- Zhang, Jianzhong; Brown, Donald W.; Clausen, Bjorn
- Metallurgical and Materials Transactions A, Vol. 50, Issue 6
Adiabatic Elastic Moduli of Single Crystal Alpha‐Uranium
journal, October 1958
- Fisher, E. S.; McSkimin, H. J.
- Journal of Applied Physics, Vol. 29, Issue 10
Model for high-strain-rate deformation of uranium–niobium alloys
journal, June 2003
- Addessio, F. L.; Zuo, Q. H.; Mason, T. A.
- Journal of Applied Physics, Vol. 93, Issue 12
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954
- Pugh, S. F.
- The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 45, Issue 367
Crystal-structure stabilities and electronic structure for the light actinides Th, Pa, and U
journal, June 1992
- Wills, J. M.; Eriksson, Olle
- Physical Review B, Vol. 45, Issue 24
Low-temperature specific heat and critical magnetic field of α-uranium single crystals
journal, May 2001
- Lashley, J. C.; Lang, B. E.; Boerio-Goates, J.
- Physical Review B, Vol. 63, Issue 22
A Shape Memory Alloy Model for Uranium-Niobium Accounting for Plasticity
journal, October 1997
- Govindjee, Sanjay; Kasper, Eric P.
- Journal of Intelligent Material Systems and Structures, Vol. 8, Issue 10
Structure, formation energies and elastic constants of uranium metal investigated by first principles calculations
journal, March 2012
- Li, J. H.; Ren, Q. B.; Lu, C. H.
- Journal of Alloys and Compounds, Vol. 516
The influence of impurities on the crystal structure and mechanical properties of additive manufactured U–14 at.% Nb
journal, March 2017
- Wu, Amanda S.; Brown, Donald W.; Clausen, Bjørn
- Scripta Materialia, Vol. 130
Density-functional theory for plutonium
journal, January 2019
- Söderlind, Per; Landa, A.; Sadigh, B.
- Advances in Physics, Vol. 68, Issue 1
Phase transformations in a uranium + 14 at.% niobium alloy
journal, March 1980
- Vandermeer, R. A.
- Acta Metallurgica, Vol. 28, Issue 3
The effect of quench rate on the microstructure, mechanical properties, and corrosion behavior of U-6 wt pct Nb
journal, July 1984
- Eckelmeyer, K. H.; Romig, A. D.; Weirick, L. J.
- Metallurgical Transactions A, Vol. 15, Issue 7
Assessing Relativistic Effects and Electron Correlation in the Actinide Metals Th to Pu
journal, November 2019
- Sadigh, Babak; Kutepov, Andrey; Landa, Alexander
- Applied Sciences, Vol. 9, Issue 23
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Equation of state and phase evolution of U-7.7Nb with implications for the understanding of dynamic behavior of U-Nb alloys
journal, June 2019
- Zhang, Jianzhong; Hackenberg, Robert E.; Vogel, Sven C.
- Applied Physics Letters, Vol. 114, Issue 22
Evaluation of first-principles techniques for obtaining materials parameters of -uranium and the (001) -uranium surface
journal, March 2008
- Taylor, Christopher D.
- Physical Review B, Vol. 77, Issue 9
Neutron diffraction study of the deformation mechanisms of the uranium–7wt.% niobium shape memory alloy
journal, April 2006
- Brown, D. W.; Bourke, M. A. M.; Field, R. D.
- Materials Science and Engineering: A, Vol. 421, Issue 1-2
Phonon density of states for α-plutonium from density-functional theory
journal, December 2019
- Söderlind, Per; Yang, Lin H.
- Scientific Reports, Vol. 9, Issue 1
Relativistic effects on the thermal expansion of the actinide elements
journal, September 1990
- Söderlind, Per; Nordström, Lars
- Physical Review B, Vol. 42, Issue 7
Uniaxial tensile deformation of uranium 6 wt pct niobium: A neutron diffraction study of deformation twinning
journal, September 2001
- Brown, D. W.; Bourke, M. A. M.; Stout, M. G.
- Metallurgical and Materials Transactions A, Vol. 32, Issue 9
A phenomenological study of the shape memory effect in polycrystalline uranium-niobium alloys
journal, May 1981
- Vandermeer, R. A.; Ogle, J. C.; Northcutt, W. G.
- Metallurgical Transactions A, Vol. 12, Issue 5
Assessing a solids-biased density-gradient functional for actinide metals
journal, July 2010
- Söderlind, Per; Gonis, A.
- Physical Review B, Vol. 82, Issue 3
Large Strain Deformation in Uranium 6 Wt Pct Niobium
journal, November 2011
- Tupper, Catherine N.; Brown, Don W.; Field, Robert D.
- Metallurgical and Materials Transactions A, Vol. 43, Issue 2
Quantum mechanical calculations of uranium phases and niobium defects in γ-uranium
journal, March 2008
- Xiang, Shikai; Huang, Hanchen; Hsiung, L. M.
- Journal of Nuclear Materials, Vol. 375, Issue 1
Martensitic structures and deformation twinning in the U–Nb shape-memory alloys
journal, July 2001
- Field, R. D.; Thoma, D. J.; Dunn, P. S.
- Philosophical Magazine A, Vol. 81, Issue 7
Lattice dynamics of -uranium
journal, June 1979
- Crummett, W. P.; Smith, H. G.; Nicklow, R. M.
- Physical Review B, Vol. 19, Issue 12