JENDL-5 TSL file 1 0 0 1.550000+2 8.814210+1 -1 0 6 1 55 1451 0.000000+0 0.000000+0 0 0 0 6 55 1451 1.000000+0 0.000000+0 0 0 12 5 55 1451 0.000000+0 0.000000+0 0 0 52 3 55 1451 Y(YH2) BAPL EVAL-OCT16 ZERKLE, HOLMES 55 1451 NDS 148, 1 (2018) DIST-DEC21 20211026 55 1451 ----JENDL-5 MATERIAL 55 55 1451 -----THERMAL NEUTRON SCATTERING DATA 55 1451 ------ENDF-6 FORMAT 55 1451 55 1451 ================================================================== 55 1451 The data were taken from ENDF/B-VIII.0. 55 1451 ================================================================== 55 1451 55 1451 Temperatures (K) 55 1451 --------------- 55 1451 293.6 400 500 600 700 800 1000 1200 1400 1600 55 1451 55 1451 History 55 1451 ------- 55 1451 55 1451 This evaluation was produced at Bettis Atomic Power Laboratory in 55 1451 October 2016 using the LEAPR module of NJOY2012 [1]. The phonon 55 1451 frequency distributions for H and Y in YH2 were calculated using 55 1451 the MedeA materials simulation software [2] and the alpha and 55 1451 beta mesh were optimized as described in Ref. 3. 55 1451 55 1451 Theory 55 1451 ------ 55 1451 YH2 has a fluorite type cubic crystal structure with the yttrium 55 1451 atoms forming a face-centered cubic sub-lattice and the hydrogen 55 1451 atoms situated in the tetrahedral interstices. The VASP ab initio 55 1451 density functional theory and PHONON lattice dynamics codes were 55 1451 used to calculate the phonon spectra for H and Y in YH2. The 55 1451 calculated 0 K lattice parameter of a=5.2032 Angstroms agrees 55 1451 with x-ray diffraction measurements at 90 K [4]. The calculated 55 1451 heat capacity agrees with measurements [5] and the calculated 55 1451 phonon spectra agrees with inelastic neutron scattering 55 1451 measurements [6,7]. The total scattering cross sections for YH2 55 1451 agree with measurements [8,9]. 55 1451 55 1451 References 55 1451 ---------- 55 1451 1. A. C. Kahler Ed., LA-UR-12-27079 (December 20, 2012). 55 1451 2. "MedeA Users Guide, MedeA 2.16," Materials Design Inc. (2014). 55 1451 3. M. L. Zerkle and J. C. Holmes, "A Thermal Neutron Scattering 55 1451 Law for Yttrium Hydride," Int. Conf. Nucl. Data (September, 55 1451 2016). 55 1451 4. J. N. Daou and P. Vajda, Phys. Rev. B, 45, 10907-0913 (1992). 55 1451 5. H. E. Flotow, D. W. Osborne and K. Otto, J. Chem. Phys., 56, 55 1451 866-872 (1962). 55 1451 6. J. Rush et al., J. Chem. Phys., 45, 3817-3825 (1966). 55 1451 7. T. Udovic et al., Phys. Rev. B, 50, 15739-15743 (1994). 55 1451 8. P. Vorderwisch et al., Atomkernenergie, 14, 370 (1969). 55 1451 9. K. Brand, Atomkernenergie, 17, 113-120 (1971). 55 1451 55 1451 1 451 59 1 55 1451 7 2 7 1 55 1451 7 4 35757 1 55 1451 55 1 0 55 0 0 1.550000+2 8.814210+1 2 0 0 0 55 7 2 7.83479621 0.000000+0 0 0 1 10 55 7 2 10 2 55 7 2 2.936000+2 2.497096+0 4.000000+2 3.355813+0 5.000000+2 4.170311+0 55 7 2 6.000000+2 4.988383+0 7.000000+2 5.808512+0 8.000000+2 6.629932+0 55 7 2 1.000000+3 8.275102+0 1.200000+3 9.922090+0 1.400000+3 1.157012+1 55 7 2 1.600000+3 1.321880+1 55 7 2 55 7 0 1.550000+2 8.814210+1 0 1 0 0 55 7 4 0.000000+0 0.000000+0 0 0 6 0 55 7 4 7.660000+0 1.976280+2 8.814210+1 5.000000+0 0.000000+0 1.000000+0 55 7 4 0.000000+0 0.000000+0 0 0 1 218 55 7 4 218 4 55 7 4 2.936000+2 0.000000+0 9 0 1 81 55 7 4 81 4 55 7 4 1.000000-5 1.549656-5 1.258930-5 1.950909-5 1.584890-5 2.456036-5 55 7 4 1.995260-5 3.091970-5 2.511890-5 3.892572-5 3.162280-5 4.900459-5 55 7 4 3.981070-5 6.169311-5 5.011870-5 7.766713-5 6.309570-5 9.777727-5 55 7 4 7.943280-5 1.230946-4 1.000000-4 1.549673-4 1.258930-4 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