JENDL-5 TSL file 1 0 0 1.050000+2 9.991673-1 -1 0 6 1 5 1451 0.000000+0 0.000000+0 0 0 0 6 5 1451 1.000000+0 0.000000+0 0 0 12 5 5 1451 0.000000+0 0.000000+0 0 0 52 3 5 1451 H(YH2) BAPL EVAL-OCT16 ZERKLE, HOLMES 5 1451 REF. 3 (2016) DIST-DEC21 20211026 5 1451 ----JENDL-5 MATERIAL 5 5 1451 -----THERMAL NEUTRON SCATTERING DATA 5 1451 ------ENDF-6 FORMAT 5 1451 5 1451 ================================================================== 5 1451 The data were taken from ENDF/B-VIII.0. 5 1451 ================================================================== 5 1451 5 1451 Temperatures (K) 5 1451 --------------- 5 1451 293.6 400 500 600 700 800 1000 1200 1400 1600 5 1451 5 1451 History 5 1451 ------- 5 1451 5 1451 This evaluation was produced at Bettis Atomic Power Laboratory in 5 1451 October 2016 using the LEAPR module of NJOY2012 [1]. The phonon 5 1451 frequency distributions for H and Y in YH2 were calculated using 5 1451 the MedeA materials simulation software [2] and the alpha and 5 1451 beta mesh were optimized as described in Ref. 3. 5 1451 5 1451 Theory 5 1451 ------ 5 1451 YH2 has a fluorite type cubic crystal structure with the yttrium 5 1451 atoms forming a face-centered cubic sub-lattice and the hydrogen 5 1451 atoms situated in the tetrahedral interstices. The VASP ab initio 5 1451 density functional theory and PHONON lattice dynamics codes were 5 1451 used to calculate the phonon spectra for H and Y in YH2. The 5 1451 calculated 0 K lattice parameter of a=5.2032 Angstroms agrees 5 1451 with x-ray diffraction measurements at 90 K [4]. The calculated 5 1451 heat capacity agrees with measurements [5] and the calculated 5 1451 phonon spectra agrees with inelastic neutron scattering 5 1451 measurements [6,7]. The total scattering cross sections for YH2 5 1451 agree with measurements [8,9]. 5 1451 5 1451 References 5 1451 ---------- 5 1451 1. A. C. Kahler Ed., LA-UR-12-27079 (December 20, 2012). 5 1451 2. "MedeA Users Guide, MedeA 2.16," Materials Design Inc. (2014). 5 1451 3. M. L. Zerkle and J. C. Holmes, "A Thermal Neutron Scattering 5 1451 Law for Yttrium Hydride," Int. Conf. Nucl. Data (September, 5 1451 2016). 5 1451 4. J. N. Daou and P. Vajda, Phys. Rev. B, 45, 10907-0913 (1992). 5 1451 5. H. E. Flotow, D. W. Osborne and K. Otto, J. Chem. Phys., 56, 5 1451 866-872 (1962). 5 1451 6. J. Rush et al., J. Chem. Phys., 45, 3817-3825 (1966). 5 1451 7. T. Udovic et al., Phys. Rev. B, 50, 15739-15743 (1994). 5 1451 8. P. Vorderwisch et al., Atomkernenergie, 14, 370 (1969). 5 1451 9. K. Brand, Atomkernenergie, 17, 113-120 (1971). 5 1451 5 1451 1 451 59 1 5 1451 7 2 7 1 5 1451 7 4 83814 1 5 1451 5 1 0 5 0 0 1.050000+2 9.991673-1 2 0 0 0 5 7 2 81.8135003 0.000000+0 0 0 1 10 5 7 2 10 2 5 7 2 2.936000+2 9.274998+0 4.000000+2 1.000378+1 5.000000+2 1.088305+1 5 7 2 6.000000+2 1.190596+1 7.000000+2 1.303328+1 8.000000+2 1.423627+1 5 7 2 1.000000+3 1.679509+1 1.200000+3 1.948375+1 1.400000+3 2.225181+1 5 7 2 1.600000+3 2.507155+1 5 7 2 5 7 0 1.050000+2 9.991673-1 0 1 0 0 5 7 4 0.000000+0 0.000000+0 0 0 6 0 5 7 4 2.043634+1 1.976280+2 9.991673-1 5.000000+0 0.000000+0 1.000000+0 5 7 4 0.000000+0 0.000000+0 0 0 1 401 5 7 4 401 4 5 7 4 2.936000+2 0.000000+0 9 0 1 107 5 7 4 107 4 5 7 4 1.000000-3 7.047727-6 1.258930-3 8.872259-6 1.584890-3 1.116892-5 5 7 4 1.995260-3 1.406000-5 2.511890-3 1.769921-5 3.162280-3 2.227985-5 5 7 4 3.981070-3 2.804529-5 5.011870-3 3.530161-5 6.309570-3 4.443368-5 5 7 4 7.943280-3 5.592536-5 1.000000-2 7.038475-5 1.258930-2 8.857598-5 5 7 4 1.584890-2 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