Calculation of the Thermal Neutron Scattering Cross-Section of Solids Using OCLIMAX

Cheng, Yongqiang; Ramirez-Cuesta, Anibal J.

doi:10.1021/acs.jctc.0c00569

Calculation of the Thermal Neutron Scattering Cross-Section of Solids Using OCLIMAX

Journal Article · Thu Jul 23 00:00:00 EDT 2020 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.0c00569· OSTI ID:1845808

^[1]; ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The thermal neutron scattering cross-section of a solid depends on the energy (or wavelength) of the incident neutrons. Devising a method to calculate the energy dependence from first principles, without the approximations built in the scattering theory, has been a major undertaking in nuclear engineering. Here, we demonstrate such a calculation method using the program OCLIMAX. In this work, our approach eliminates various approximations and limitations involved in a regular calculation with the LEAPR module of NJOY code, and the results are compared with available experimental and theoretical data. It is also demonstrated how additional insight can be obtained from the calculated full dynamical structure factor. The results reported here show the great potential and excellent platform provided by OCLIMAX for future development in the study of neutron thermalization in solid materials for different applications.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1845808

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 8 Vol. 16; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (33)

Experiments with a neutron bottle Steyerl, A.; Trüstedt, W. -D. Zeitschrift für Physik, Vol. 267, Issue 5 https://doi.org/10.1007/BF01669970	journal	October 1974
Thermal neutron cross section and transport properties of polyethylene Granada, J. R.; Dawidowski, J.; Mayer, R. E. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 261, Issue 3 https://doi.org/10.1016/0168-9002(87)90370-6	journal	November 1987
The slow-neutron cross-section of graphite Egelstaff, P. A. Journal of Nuclear Energy (1954), Vol. 5, Issue 2 https://doi.org/10.1016/0891-3919(57)90246-2	journal	January 1957
Exploration of the dynamics of condensed matter through neutron total cross-section measurements Dawidowski, J.; Santisteban, J. R.; Granada, J. R. Physica B: Condensed Matter, Vol. 271, Issue 1-4 https://doi.org/10.1016/S0921-4526(99)00216-1	journal	November 1999
Thermal neutron scattering cross sections of beryllium and magnesium oxides Al-Qasir, Iyad; Jisrawi, Najeh; Gillette, Victor Annals of Nuclear Energy, Vol. 87 https://doi.org/10.1016/j.anucene.2015.09.006	journal	January 2016
Thermal scattering law of C 2 H 4 n : Integrating experimental data with DFT calculations Ramić, Kemal; Wendorff, Carl; Cheng, Yongqiang Annals of Nuclear Energy, Vol. 120 https://doi.org/10.1016/j.anucene.2018.06.029	journal	October 2018
Thermal neutron scattering kernels for uranium mono-nitride: A potential advanced tolerant fuel candidate for light water reactors Al-Qasir, Iyad; Gillette, Victor; Qteish, Abdallah Annals of Nuclear Energy, Vol. 127 https://doi.org/10.1016/j.anucene.2018.11.047	journal	May 2019
Vacancy-driven variations in the phonon density of states of fast neutron irradiated nuclear graphite Al-Qasir, Iyad I.; Campbell, Anne A.; Sala, Gabriele Carbon, Vol. 168 https://doi.org/10.1016/j.carbon.2020.05.027	journal	October 2020
NCrystal: A library for thermal neutron transport Cai, X. -X.; Kittelmann, T. Computer Physics Communications, Vol. 246 https://doi.org/10.1016/j.cpc.2019.07.015	journal	January 2020
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
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Introduction to the Theory of Thermal Neutron Scattering Squires, G. L. https://doi.org/10.1017/CBO9781139107808	book	May 2012
Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX Cheng, Y. Q.; Daemen, L. L.; Kolesnikov, A. I. Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01250	journal	January 2019
Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst Kammert, James; Moon, Jisue; Cheng, Yongqiang Journal of the American Chemical Society, Vol. 142, Issue 16 https://doi.org/10.1021/jacs.0c02345	journal	April 2020
Ultralow thermal conductivity from transverse acoustic phonon suppression in distorted crystalline α-MgAgSb Li, Xiyang; Liu, Peng-Fei; Zhao, Enyue Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-14772-5	journal	February 2020
Analysis of Water Coupling in Inelastic Neutron Spectra of Uranyl Fluoride Miskowiec, Andrew; Niedziela, J. L.; Kirkegaard, Marie C. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-46675-x	journal	July 2019
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
Neutron scattering lengths and cross sections Sears, Varley F. Neutron News, Vol. 3, Issue 3 https://doi.org/10.1080/10448639208218770	journal	January 1992
Effect of Temperature on Total Cross Section of Beryllium for Thermal Neutrons Kanda, Keiji; Kadotani, Hiroyuki; Aizawa, Otohiko Journal of Nuclear Science and Technology, Vol. 12, Issue 10 https://doi.org/10.1080/18811248.1975.9733160	journal	October 1975
Neutron total cross section calculation within the framework of quasi-harmonic approximation Cai, Xiao-Xiao; Klinkby, Esben New Journal of Physics, Vol. 19, Issue 10 https://doi.org/10.1088/1367-2630/aa8ed4	journal	October 2017
Crystal field splitting, local anisotropy, and low-energy excitations in the quantum magnet YbCl 3 Sala, G.; Stone, M. B.; Rai, Binod K. Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/PhysRevB.100.180406	journal	November 2019
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Slow-neutron scattering by molecular gases: A synthetic scattering function Granada, J. R. Physical Review B, Vol. 31, Issue 7 https://doi.org/10.1103/PhysRevB.31.4167	journal	April 1985
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
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
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
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
Neutron filter efficiency of beryllium and magnesium fluorides Al-Qasir, Iyad; Qteish, Abdallah Journal of Applied Crystallography, Vol. 50, Issue 2 https://doi.org/10.1107/S1600576717000851	journal	March 2017
Coherent Neutron Scattering from Polycrystalline Graphite Takahashi, Hiroshi Nuclear Science and Engineering, Vol. 37, Issue 2 https://doi.org/10.13182/NSE69-A20679	journal	August 1969
A Calculation of the Coherent Neutron Scattering from Polycrystalline Beryllium Borgonovi, G. M.; Sprevak, D. Nuclear Science and Engineering, Vol. 42, Issue 2 https://doi.org/10.13182/NSE70-A19494	journal	November 1970

Similar Records

Study on generating of thermal neutron scattering cross sections for LiH

Conference · Mon Jul 01 00:00:00 EDT 2013 · OSTI ID:22212788

Toward a better thermal scattering law of (C₅O₂H₈)_n: Inelastic neutron scattering and oClimax + NJOY2016

Journal Article · Wed Jun 05 20:00:00 EDT 2019 · Annals of Nuclear Energy (Oxford) · OSTI ID:1566946

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

Conference · Mon May 01 00:00:00 EDT 2023 · OSTI ID:1984360

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Carbon
Energy
Neutron scattering
Phonons
Scattering

Calculation of the Thermal Neutron Scattering Cross-Section of Solids Using OCLIMAX

Citation Formats

References (33)

Similar Records

Related Subjects