JENDL-5 TSL file 1 0 0 1.490000+2 2.784423+1 -1 0 6 1 49 1451 0.000000+0 0.000000+0 0 0 0 6 49 1451 1.000000+0 5.000000+0 0 0 12 5 49 1451 0.000000+0 0.000000+0 0 0 84 3 49 1451 SiO2beta NCSU EVAL-MAY11 Holmes, Al-Qasir, Hehr, Hawari 49 1451 REF. 2 (2008) DIST-DEC21 20211026 49 1451 ----JENDL-5 MATERIAL 49 49 1451 -----THERMAL NEUTRON SCATTERING DATA 49 1451 ------ENDF-6 FORMAT 49 1451 49 1451 ================================================================== 49 1451 The data were taken from ENDF/B-VIII.0. 49 1451 ================================================================== 49 1451 49 1451 Temperatures = 1000 1100 K 49 1451 49 1451 History 49 1451 ------- 49 1451 This library was produced at North Carolina State University in 49 1451 May 2011. The VASP and PHONON codes were used to produce the 49 1451 DOS for O-16 and natural Si in SiO2. The beta-quartz phase 49 1451 is treated for all temperatures in this library. The alpha- 49 1451 quartz phase is treated for 293.6, 350, 400, 500 and 800 K in a 49 1451 separate library to allow incorporation of phase-specific Bragg 49 1451 edge energy grids. The LEAPR module was used to produce File 7 49 1451 MT = 2, 4 data for SiO2 as a mixed moderator. Modifications to 49 1451 the LEAPR source code were made to calculate the 49 1451 crystallographic structure factors for beta-quartz for MT = 2 49 1451 data. Modifications to the normal LEAPR card input were made 49 1451 to correct for issues with LEAPR that apply only to mixed 49 1451 moderators with non-1:1 stoichiometry. Details of these 49 1451 modifications can be found in Ref. 1, Appendix A. By 49 1451 convention, compounds have MAT numbers ranging from 1-99. This 49 1451 range is subdivided by material category. The current ENDF 49 1451 manual (BNL-90365-2009 Rev. 2) assigns MAT = 47 to O in SiO2 49 1451 under the Oxygen category (MAT = 45-50) since SiO2 clearly does 49 1451 not fall into any other existing category. However, the 49 1451 library for MAT = 47 is a whole-molecule treatment of alpha- 49 1451 quartz with Si as the primary scatterer. Within the Oxygen 49 1451 category, MAT = 49 is the next unused material number. 49 1451 Therefore, this library will temporarily use MAT = 49 for the 49 1451 whole-molecule treatment of beta-quartz with Si as the primary 49 1451 scatterer. Following convention for compounds, ZA = MAT + 100 49 1451 = 149 is used. When processing with THERMR, the PENDF file 49 1451 used should be for natural Si (or Si-28, if desired). Also in 49 1451 THERMR and ACER, MT = 249/250 (which are unassigned and not 49 1451 previously used) may be selected for inelastic/elastic 49 1451 scattering reaction types for beta-quartz until permanent ENDF 49 1451 reaction type numbers are assigned. If an ACE library is to be 49 1451 produced, use NMIX = 3 on Card 9 in ACER. See Ref. 1, Appendix 49 1451 A for explanation. 49 1451 49 1451 Theory 49 1451 ------ 49 1451 Both the alpha and beta polymorphic phases of quartz (SiO2) can 49 1451 be viewed on a hexagonal lattice system and have unit cell 49 1451 stoichiometry of Si3O6 (nine atoms). (Data in this library is 49 1451 associated with the three-atom SiO2 unit). Alpha-quartz is of 49 1451 the trigonal crystal system with three-fold symmetry while 49 1451 beta-quartz is of the hexagonal crystal system with six-fold 49 1451 symmetry. The alpha-quartz to beta-quartz phase transformation 49 1451 occurs completely and almost instantaneously at 846 K and is 49 1451 identically reversible. The transition occurs through a slight 49 1451 realignment of SiO4 tetrahedra which increases the Si-O-Si bond 49 1451 angle from 144 deg. to 153 deg. and reduces density from about 49 1451 2.65 g/cm^3 to 2.53 g/cm^3. Evaluations at higher temperatures 49 1451 were avoided due to the possibility of beta-quartz transforming 49 1451 into beta-tridymite above 1143 K. The extent of this phase 49 1451 transformation cannot be readily predicted due to dependence on 49 1451 temperature, the rate of temperature change and impurities 49 1451 present. 49 1451 49 1451 References 49 1451 ---------- 49 1451 1. J. C. Holmes, Development of ENDF Thermal Neutron Scattering 49 1451 Libraries for Silicon Dioxide and MCNP Criticality Testing 49 1451 with an ICSBEP Benchmark, North Carolina State University 49 1451 (2011). 49 1451 2. B. D. Hehr, A. I. Hawari, "Calculation of the Thermal 49 1451 Neutron Scattering Cross Section of Alpha Quartz," 49 1451 Proceedings of PHYSOR 2008: Nuclear Power -- A Sustainable 49 1451 Resource (2008). 49 1451 3. A. I. Hawari, I. I. Al-Qasir, V. H. Gillette, B. W. Wehring 49 1451 and T. Zhou, "Ab Initio Generation of Thermal Neutron 49 1451 Scattering Cross Sections," Proceedings of PHYSOR 2004: The 49 1451 Physics of Fuel Cycles and Advanced Nuclear Systems -- 49 1451 Global Developments (2004). 49 1451 49 1451 1 451 91 1 49 1451 7 2 105 1 49 1451 7 4 4848 1 49 1451 0.000000+0 0.000000+0 0 0 0 0 49 1 0 0.000000+0 0.000000+0 0 0 0 0 49 0 0 1.490000+2 2.784423+1 1 0 0 0 49 7 2 1.000000+3 0.000000+0 1 0 1 201 49 7 2 201 1 49 7 2 6.687528-4 8.55623-13 1.073564-3 1.738302-3 1.742317-3 1.953064-2 49 7 2 2.675011-3 1.953064-2 3.220693-3 2.056070-2 3.748575-3 2.105730-2 49 7 2 3.889445-3 2.391127-2 4.294257-3 2.394630-2 4.963010-3 2.814538-2 49 7 2 5.895704-3 3.948275-2 6.018775-3 4.064745-2 6.969268-3 4.357437-2 49 7 2 7.092339-3 4.357483-2 7.514949-3 4.629006-2 8.183702-3 4.912894-2 49 7 2 9.239468-3 4.913413-2 9.662078-3 5.077198-2 1.018996-2 5.217918-2 49 7 2 1.031303-2 5.726662-2 1.033083-2 5.726680-2 1.070004-2 5.726680-2 49 7 2 1.177361-2 5.739721-2 1.233709-2 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