Generation of the TSL for Zirconium Hydrides from Ab Initio Methods

Wormald, Jonathan; Zerkle, Michael; Holmes, Jesse

doi:10.3390/jne2020011

Generation of the TSL for Zirconium Hydrides from Ab Initio Methods

Journal Article · Wed Apr 07 00:00:00 EDT 2021 · Journal of Nuclear Engineering

DOI:https://doi.org/10.3390/jne2020011· OSTI ID:1774986

; ;

Zirconium hydride (ZrHx) is a moderator material used in TRIGA and other reactors that may exist in multiple phases with varying stoichiometry, which include the δ phase and the ϵ phase. Current ENDF/B-VIII.0 ZrHx thermal scattering law (TSL) evaluations do not distinguish between phases. These sub-libraries were generated with the LEAPR module of NJOY using historic phonon spectra derived from a central force model and assume incoherent elastic scattering for both bound hydrogen and zirconium, which neglects the effects of crystal structures important for scattering from zirconium bound in ZrHx. In this work, the TSLs for hydrogen and zirconium bound in δ-ZrHx and ϵ-ZrH2 were generated from phonon spectra derived from modern ab initio lattice dynamics methods and ab initio molecular dynamics. Subsequently, TSLs for hydrogen and zirconium in ZrHx and ZrH2 were generated using the Full Law Analysis Scattering System Hub (FLASSH) code. The built-in generalized coherent elastic routine was used to generate the previously neglected elastic contribution from zirconium for this material. The present TSLs provide both a re-evaluation of the current ZrH sub-libraries and expansion of the set of TSLs available for the examination of neutrons in systems with zirconium hydride, permitting explicit treatment of δ and ϵ phases.

View Journal Article

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA), Office of Naval Reactors

OSTI ID:: 1774986

Alternate ID(s):: OSTI ID: 1909592
OSTI ID: 1957956

Journal Information:: Journal of Nuclear Engineering, Journal Name: Journal of Nuclear Engineering Journal Issue: 2 Vol. 2; ISSN JNEOFL; ISSN 2673-4362

Publisher:: MDPI AGCopyright Statement

Country of Publication:: Switzerland

Language:: English

References (21)

The H-Zr (hydrogen-zirconium) system Zuzek, E.; Abriata, J. P.; San-Martin, A. Bulletin of Alloy Phase Diagrams, Vol. 11, Issue 4 https://doi.org/10.1007/BF02843318	journal	August 1990
Central force lattice dynamical model for zirconium hydride Slaggie, E. L. Journal of Physics and Chemistry of Solids, Vol. 29, Issue 6 https://doi.org/10.1016/0022-3697(68)90227-8	journal	June 1968
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
MC21 v.6.0 – A continuous-energy Monte Carlo particle transport code with integrated reactor feedback capabilities Griesheimer, D. P.; Gill, D. F.; Nease, B. R. Annals of Nuclear Energy, Vol. 82 https://doi.org/10.1016/j.anucene.2014.08.020	journal	August 2015
Implementation of an adaptive energy grid routine in NDEX for the processing of thermal neutron scattering cross sections Wormald, J. L.; Thompson, J. T.; Trumbull, T. H. Annals of Nuclear Energy, Vol. 149 https://doi.org/10.1016/j.anucene.2020.107773	journal	December 2020
A review on hydride precipitation in zirconium alloys Bair, Jacob; Asle Zaeem, Mohsen; Tonks, Michael Journal of Nuclear Materials, Vol. 466 https://doi.org/10.1016/j.jnucmat.2015.07.014	journal	November 2015
Modern Techniques for Inelastic Thermal Neutron Scattering Analysis Hawari, A. I. Nuclear Data Sheets, Vol. 118 https://doi.org/10.1016/j.nds.2014.04.029	journal	April 2014
ENDF/B-VIII.0: The 8 th Major Release of the Nuclear Reaction Data Library with CIELO-project Cross Sections, New Standards and Thermal Scattering Data Brown, D. A.; Chadwick, M. B.; Capote, R. Nuclear Data Sheets, Vol. 148 https://doi.org/10.1016/j.nds.2018.02.001	journal	February 2018
Generation of phonon density of states and thermal scattering law using ab initio molecular dynamics Wormald, J. L.; Hawari, A. I. Progress in Nuclear Energy, Vol. 101 https://doi.org/10.1016/j.pnucene.2017.02.011	journal	November 2017
Thermal neutron scattering law calculations using ab initio molecular dynamics Wormald, Jonathan; Hawari, Ayman I. EPJ Web of Conferences, Vol. 146 https://doi.org/10.1051/epjconf/201714613002	journal	January 2017
A thermal neutron scattering law for yttrium hydride Zerkle, Michael; Holmes, Jesse EPJ Web of Conferences, Vol. 146 https://doi.org/10.1051/epjconf/201714613005	journal	January 2017
Thermal Expansion of Delta and Epsilon Zirconium Hydrides Kempter, Charles P.; Elliott, Reed O.; Gschneidner, Karl A. The Journal of Chemical Physics, Vol. 33, Issue 3 https://doi.org/10.1063/1.1731271	journal	September 1960
Neutron scattering lengths and cross sections Sears, Varley F. Neutron News, Vol. 3, Issue 3 https://doi.org/10.1080/10448639208218770	journal	January 1992
Optical-phonon structure and precision neutron total cross section measurements of zirconium hydride Malik, S. S.; Rorer, D. C.; Brunhart, G. Journal of Physics F: Metal Physics, Vol. 14, Issue 1 https://doi.org/10.1088/0305-4608/14/1/010	journal	January 1984
Structure in the Neutron Scattering Spectra of Zirconium Hydride Couch, J. G.; Harling, O. K.; Clune, Lavern C. Physical Review B, Vol. 4, Issue 8 https://doi.org/10.1103/PhysRevB.4.2675	journal	October 1971
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
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
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
First-Principles Determination of the Soft Mode in Cubic ZrO 2 Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
Isotopic compositions of the elements 2009 (IUPAC Technical Report) Berglund, Michael; Wieser, Michael E. Pure and Applied Chemistry, Vol. 83, Issue 2 https://doi.org/10.1351/PAC-REP-10-06-02	journal	January 2011
New thermal neutron scattering files for ENDF/B-VI release 2 MacFarlane, R. E. https://doi.org/10.2172/10192168	report	March 1994

Similar Records

Generation of the TSL for Zirconium Hydrides from Ab Initio Methods

Conference · Sun Mar 29 00:00:00 EDT 2020 · OSTI ID:1909592

Re-evaluation of the TSL for Yttrium Hydride

Conference · Sun Mar 29 00:00:00 EDT 2020 · OSTI ID:1909530

Generation of the TSL for Zirconium Hydrides from Ab Initio Methods

Citation Formats

References (21)

Similar Records

Related Subjects