Production of the thermal scattering law and neutron scattering cross sections for ice from first principles - 14503

Conference · Tue Sep 15 00:00:00 EDT 2015

OSTI ID:23100918

Holmes, Jesse C.; Zerkle, Michael L. ^[1]

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1. Bettis Atomic Power Laboratory, P.O. Box 79, West Mifflin, PA 15122 (United States)

Water ice can exist in many polymorphic phases as a result of the wide range of geometric ordering possible for the hydrogen bonds between H{sub 2}O molecules. Ice Ih, which can form under normal atmospheric pressure at 273 K, is the most common type. Ab initio density functional theory, incorporating the generalized gradient approximation (GGA) for the exchange-correlation energy, is used to simulate the hexagonal structure of ice Ih and calculate phonon dispersion relations with harmonic lattice dynamics. While the unit cell for ice Ih contains four molecules with particular alignments of the H{sub 2}O molecules possible, the structure has globally disordered proton arrangement. To improve capturing this random distribution, a 12-molecule unit cell is incorporated along with a 2x2x2 supercell. The total phonon density of states is determined by randomly sampling dispersion relations in the first Brillouin zone. The translational, librational, bending, and stretching modes are produced with high-quality resolution and are consistent with the optical peaks and ranges observed in Raman, infrared, and inelastic neutron scattering experiments [1]. The phonon spectrum is used to calculate the S(α,β) thermal scattering law for ENDF [2] publication in the incoherent approximation, which is appropriate due to the relatively small coherent nuclear scattering cross section for H{sub 2}O. These theoretical results are compared to experimental S(α,β) at 268 K [3] and trends are found to be in good agreement. Finally, total scattering cross sections are calculated by integrating over S(α,β) to determine the incoherent inelastic cross sections and then separately adding the absorption and incoherent elastic components. These results are compared to experimental total cross sections for ice Ih at 115 K over a range of incident energies [4] and found to provide excellent agreement. (authors)

• Research Organization: American Nuclear Society - ANS, 555 North Kensington Avenue, La Grange Park, IL 60526 (United States)
• OSTI ID: 23100918
• Resource Relation: Conference: ICNC 2015: 2015 International Conference on Nuclear Criticality Safety, Charlotte, NC (United States), 13-17 Sep 2015; Other Information: Country of input: France; 35 refs.; available on CD Rom from American Nuclear Society - ANS, 555 North Kensington Avenue, La Grange Park, IL 60526 (US)
• Country of Publication: United States
• Language: English

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS
42 ENGINEERING
ABSORPTION
BRILLOUIN ZONES
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
DISPERSION RELATIONS
ELECTRON CORRELATION
INELASTIC SCATTERING
MOLECULES
NEUTRON DIFFRACTION
NEUTRON REACTIONS
NUCLEAR DATA COLLECTIONS
PHONONS
PROTONS
THERMAL NEUTRONS
TOTAL CROSS SECTIONS