JENDL-5 TSL file 1 0 0 1.100000+2 9.992800-1 -1 0 6 1 10 1451 0.000000+0 0.000000+0 0 0 0 6 10 1451 1.000000+0 0.000000+0 0 0 12 5 10 1451 0.000000+0 0.000000+0 0 0 49 3 10 1451 H(ice-Ih) BAPL EVAL-OCT16 Holmes, Zerkle 10 1451 REF. 3 (2016) DIST-DEC21 20211026 10 1451 ----JENDL-5 MATERIAL 10 10 1451 -----THERMAL NEUTRON SCATTERING DATA 10 1451 ------ENDF-6 FORMAT 10 1451 10 1451 ================================================================== 10 1451 The data were taken from ENDF/B-VIII.0. 10 1451 ================================================================== 10 1451 10 1451 Temperatures (K) = 115.00 188.15 208.15 228.15 233.15 248.15 10 1451 253.15 268.15 273.15 10 1451 10 1451 History 10 1451 ------- 10 1451 This evaluation was produced at Bettis Atomic Power Laboratory in 10 1451 October 2016 using the LEAPR module of NJOY2012 [1]. The phonon 10 1451 frequency spectra for H and O in solid H2O (ice Ih) were 10 1451 calculated using the MedeA materials simulation software [2] and 10 1451 and optimized as described in Ref. 3. This evaluation has been 10 1451 validated against measured total cross sections [3,4] and flux 10 1451 decay time eigenvalues for a pulsed-neutron die-away diffusion 10 1451 experiment [3,5]. 10 1451 10 1451 Theory 10 1451 ------ 10 1451 The phase of solid H2O encountered under common temperature and 10 1451 pressure conditions is ice Ih, a hexagonal structure with locally 10 1451 ordered but globally disordered molecular orientations. The VASP 10 1451 ab initio density functional theory code and PHONON lattice 10 1451 dynamics code were used to calculate the phonon spectra for H and 10 1451 O in ice Ih with constraints based on high-accuracy measured 10 1451 lattice constants [3,6]. The same phonon spectra are used at all 10 1451 temperatures because thermal expansion is negligible. The 10 1451 calculated spectra were then optimized to be consistent with 10 1451 experimentally measured inelastic neutron scattering spectra [7] 10 1451 and total cross sections [4] for physical samples with globally 10 1451 disordered H positions. 10 1451 10 1451 References 10 1451 ---------- 10 1451 1. A. C. Kahler (ed.), LA-UR-12-27079 (December 20, 2012). 10 1451 2. "MedeA Users Guide, MedeA 2.16," Materials Design Inc. (2014). 10 1451 3. J. C. Holmes et al., Int. Conf. Nucl. Data (September, 2016). 10 1451 4. L. Torres et al., Nucl. Instr. Meth. Phys. Res. B, 251 (2006). 10 1451 5. E. G. Silver, Nucl. Sci. Eng., 34 (1968). 10 1451 6. K. Rottger et al., Acta Crystallographica, B50 (1994). 10 1451 7. J. Li et al., J. Mol. Liq., 100/1 (2002). 10 1451 10 1451 1 451 56 1 10 1451 7 2 6 1 10 1451 7 4 167045 1 10 1451 10 1 0 10 0 0 1.100000+2 9.992800-1 2 0 0 0 10 7 2 80.3178400 0.000000+0 0 0 1 9 10 7 2 9 2 10 7 2 1.150000+2 1.470372+1 1.881500+2 1.912240+1 2.081500+2 2.037892+1 10 7 2 2.281500+2 2.165261+1 2.331500+2 2.197355+1 2.481500+2 2.294205+1 10 7 2 2.531500+2 2.326671+1 2.681500+2 2.424591+1 2.731500+2 2.457398+1 10 7 2 10 7 0 1.100000+2 9.992800-1 0 1 0 0 10 7 4 0.000000+0 0.000000+0 0 0 6 0 10 7 4 2.050500+1 1.980000+2 9.992800-1 5.000000+0 0.000000+0 1.000000+0 10 7 4 0.000000+0 0.000000+0 0 0 1 576 10 7 4 576 4 10 7 4 1.150000+2 0.000000+0 8 0 1 167 10 7 4 167 4 10 7 4 1.000000-5 8.742664-7 3.000000-5 2.622783-6 1.000000-4 8.742418-6 10 7 4 3.000000-4 2.622562-5 1.000000-3 8.739961-5 1.100000-3 9.613656-5 10 7 4 1.210000-3 1.057466-4 1.331000-3 1.163168-4 1.464000-3 1.279345-4 10 7 4 1.611000-3 1.407739-4 1.772000-3 1.548348-4 1.949000-3 1.702913-4 10 7 4 2.144000-3 1.873178-4 2.358000-3 2.060009-4 2.594000-3 2.266017-4 10 7 4 2.853000-3 2.492068-4 3.138000-3 2.740768-4 3.452000-3 3.014724-4 10 7 4 3.797000-3 3.315664-4 4.177000-3 3.647060-4 4.595000-3 4.011504-4 10 7 4 5.054000-3 4.411585-4 5.560000-3 4.852500-4 6.116000-3 5.336823-4 10 7 4 6.727000-3 5.868861-4 7.400000-3 6.454652-4 8.140000-3 7.098476-4 10 7 4 8.954000-3 7.806338-4 9.850000-3 8.585091-4 1.083000-2 9.436353-4 10 7 4 1.192000-2 1.038255-3 1.311000-2 1.141482-3 1.442000-2 1.255029-3 10 7 4 1.586000-2 1.379737-3 1.745000-2 1.517305-3 1.919000-2 1.667694-3 10 7 4 2.111000-2 1.833451-3 2.323000-2 2.016242-3 2.555000-2 2.215999-3 10 7 4 2.810000-2 2.435224-3 3.091000-2 2.676397-3 3.400000-2 2.941109-3 10 7 4 3.740000-2 3.231786-3 4.114000-2 3.550814-3 4.526000-2 3.901389-3 10 7 4 4.979000-2 4.285805-3 5.476000-2 4.706299-3 6.024000-2 5.168419-3 10 7 4 6.626000-2 5.674239-3 7.289000-2 6.229093-3 8.018000-2 6.836505-3 10 7 4 8.820000-2 7.501514-3 9.702000-2 8.228969-3 1.067000-1 9.022685-3 10 7 4 1.174000-1 9.894377-3 1.291000-1 1.084077-2 1.420000-1 1.187608-2 10 7 4 1.562000-1 1.300590-2 1.719000-1 1.424317-2 1.891000-1 1.558442-2 10 7 4 2.080000-1 1.704121-2 2.288000-1 1.862404-2 2.516000-1 2.033474-2 10 7 4 2.768000-1 2.219623-2 3.045000-1 2.420735-2 3.349000-1 2.637283-2 10 7 4 3.684000-1 2.870937-2 4.053000-1 3.122363-2 4.458000-1 3.391275-2 10 7 4 4.904000-1 3.679051-2 5.394000-1 3.985333-2 5.933000-1 4.310573-2 10 7 4 6.527000-1 4.655212-2 7.180000-1 5.017878-2 7.897000-1 5.397162-2 10 7 4 8.687000-1 5.792929-2 9.556000-1 6.202503-2 1.051000+0 6.622377-2 10 7 4 1.156000+0 7.050188-2 1.272000+0 7.483181-2 1.399000+0 7.912260-2 10 7 4 1.539000+0 8.334246-2 1.693000+0 8.740978-2 1.862000+0 9.123451-2 10 7 4 2.048000+0 9.473791-2 2.253000+0 9.782421-2 2.479000+0 1.003855-1 10 7 4 2.726000+0 1.022959-1 2.999000+0 1.034713-1 3.299000+0 1.037990-1 10 7 4 3.629000+0 1.031911-1 3.992000+0 1.015764-1 4.391000+0 9.891171-2 10 7 4 4.830000+0 9.518227-2 5.313000+0 9.041377-2 5.844000+0 8.468036-2 10 7 4 6.429000+0 7.808529-2 7.072000+0 7.080476-2 7.779000+0 6.303853-2 10 7 4 8.557000+0 5.501239-2 9.412000+0 4.698549-2 1.035000+1 3.921773-2 10 7 4 1.139000+1 3.186242-2 1.253000+1 2.520239-2 1.378000+1 1.936900-2 10 7 4 1.516000+1 1.440532-2 1.667000+1 1.037199-2 1.834000+1 7.187164-3 10 7 4 2.018000+1 4.786503-3 2.219000+1 3.067126-3 2.441000+1 1.876866-3 10 7 4 2.685000+1 1.096039-3 2.954000+1 6.077979-4 3.249000+1 3.198989-4 10 7 4 3.574000+1 1.586765-4 3.932000+1 7.380853-5 4.325000+1 3.209906-5 10 7 4 4.757000+1 1.295498-5 5.233000+1 4.805695-6 5.617000+1 2.170532-6 10 7 4 6.000000+1 9.862199-7 6.500000+1 3.539239-7 7.000000+1 1.276325-7 10 7 4 7.500000+1 4.621922-8 8.000000+1 1.679790-8 8.500000+1 6.124453-9 10 7 4 9.000000+1 2.239255-9 9.500000+1 8.20793-10 1.000000+2 3.01542-10 10 7 4 1.050000+2 1.11007-10 1.100000+2 4.09414-11 1.150000+2 1.51255-11 10 7 4 1.200000+2 5.59667-12 1.250000+2 2.07380-12 1.300000+2 7.69434-13 10 7 4 1.350000+2 2.85824-13 1.400000+2 1.06294-13 1.450000+2 3.95696-14 10 7 4 1.500000+2 1.47445-14 1.600000+2 2.05254-15 1.700000+2 2.86605-16 10 7 4 1.800000+2 4.01273-17 1.900000+2 5.63137-18 2.000000+2 7.91934-19 10 7 4 2.100000+2 1.11574-19 2.200000+2 1.57451-20 2.300000+2 2.22520-21 10 7 4 2.400000+2 3.14897-22 2.500000+2 4.46156-23 2.600000+2 6.32816-24 10 7 4 2.700000+2 8.98458-25 2.800000+2 1.27674-25 2.900000+2 1.81552-26 10 7 4 3.000000+2 2.58045-27 3.200000+2 4.48535-29 3.400000+2 0.000000+0 10 7 4 3.600000+2 0.000000+0 3.800000+2 0.000000+0 4.000000+2 0.000000+0 10 7 4 4.500000+2 0.000000+0 5.000000+2 0.000000+0 5.500000+2 0.000000+0 10 7 4 6.000000+2 0.000000+0 6.500000+2 0.000000+0 7.000000+2 0.000000+0 10 7 4 7.500000+2 0.000000+0 8.000000+2 0.000000+0 10 7 4 1.881500+2 0.000000+0 4 0 167 0 10 7 4 2.340218-6 7.020599-6 2.340137-5 7.019873-5 2.339330-4 2.573164-4 10 7 4 2.830361-4 3.113253-4 3.424170-4 3.767778-4 4.144066-4 4.557696-4 10 7 4 5.013324-4 5.513269-4 6.064515-4 6.669370-4 7.334804-4 8.067781-4 10 7 4 8.872918-4 9.759490-4 1.073442-3 1.180462-3 1.298396-3 1.427931-3 10 7 4 1.570217-3 1.726863-3 1.899011-3 2.088260-3 2.296437-3 2.523967-3 10 7 4 2.776835-3 3.052660-3 3.356008-3 3.689107-3 4.056476-3 4.457988-3 10 7 4 4.900412-3 5.388163-3 5.921017-3 6.505601-3 7.148460-3 7.853771-3 10 7 4 8.627901-3 9.477102-3 1.040975-2 1.143179-2 1.254899-2 1.377585-2 10 7 4 1.511763-2 1.658813-2 1.819629-2 1.995500-2 2.187649-2 2.397018-2 10 7 4 2.626612-2 2.875472-2 3.147219-2 3.443180-2 3.766568-2 4.116271-2 10 7 4 4.495070-2 4.905406-2 5.347419-2 5.826623-2 6.342227-2 6.894883-2 10 7 4 7.488181-2 8.123010-2 8.797722-2 9.514692-2 1.027176-1 1.106859-1 10 7 4 1.190452-1 1.277426-1 1.367220-1 1.459545-1 1.553483-1 1.647906-1 10 7 4 1.741917-1 1.834485-1 1.923213-1 2.006956-1 2.083537-1 2.150678-1 10 7 4 2.206357-1 2.248291-1 2.274115-1 2.281595-1 2.268993-1 2.234818-1 10 7 4 2.178173-1 2.098867-1 1.997617-1 1.875884-1 1.736154-1 1.581944-1 10 7 4 1.417114-1 1.246819-1 1.076073-1 9.097645-2 7.527238-2 6.090092-2 10 7 4 4.801323-2 3.694031-2 2.770936-2 2.020358-2 1.434413-2 9.868284-3 10 7 4 6.577070-3 4.254506-3 2.652668-3 1.593379-3 9.176198-4 5.062614-4 10 7 4 2.657461-4 1.320950-4 6.200729-5 2.730748-5 1.118859-5 5.486953-6 10 7 4 2.710724-6 1.087285-6 4.390461-7 1.782756-7 7.272573-8 2.978338-8 10 7 4 1.223731-8 5.042089-9 2.082444-9 8.61851-10 3.57331-10 1.48386-10 10 7 4 6.17047-11 2.56910-11 1.07084-11 4.46788-12 1.86583-12 7.79830-13 10 7 4 3.26179-13 5.71808-14 1.00480-14 1.76932-15 3.12121-16 5.51487-17 10 7 4 9.75820-18 1.72887-18 3.06664-19 5.44528-20 9.67826-21 1.72170-21 10 7 4 3.06530-22 5.46152-23 9.73770-24 1.73732-24 5.53928-26 1.76387-27 10 7 4 4.41772-29 0.000000+0 0.000000+0 0.000000+0 0.000000+0 0.000000+0 10 7 4 0.000000+0 0.000000+0 0.000000+0 0.000000+0 0.000000+0 10 7 4 2.081500+2 0.000000+0 4 0 167 0 10 7 4 2.864182-6 8.592475-6 2.864077-5 8.591538-5 2.863036-4 3.149213-4 10 7 4 3.463980-4 3.810192-4 4.190700-4 4.611213-4 5.071719-4 5.577919-4 10 7 4 6.135514-4 6.747337-4 7.421936-4 8.162131-4 8.976452-4 9.873417-4 10 7 4 1.085867-3 1.194357-3 1.313656-3 1.444611-3 1.588919-3 1.747418-3 10 7 4 1.921514-3 2.113177-3 2.323800-3 2.555340-3 2.810028-3 3.088381-3 10 7 4 3.397719-3 3.735125-3 4.106180-3 4.513603-3 4.962913-3 5.453949-3 10 7 4 5.994977-3 6.591385-3 7.242883-3 7.957556-3 8.743385-3 9.605448-3 10 7 4 1.055150-2 1.158913-2 1.272855-2 1.397694-2 1.534130-2 1.683926-2 10 7 4 1.847711-2 2.027162-2 2.223355-2 2.437844-2 2.672102-2 2.927252-2 10 7 4 3.206928-2 3.509926-2 3.840615-2 4.200557-2 4.593599-2 5.018317-2 10 7 4 5.478006-2 5.975527-2 6.510930-2 7.090752-2 7.713862-2 8.380851-2 10 7 4 9.095819-2 9.859552-2 1.066975-1 1.152888-1 1.243392-1 1.338396-1 10 7 4 1.437762-1 1.540791-1 1.646745-1 1.755193-1 1.864956-1 1.974605-1 10 7 4 2.082976-1 2.188733-1 2.288983-1 2.382266-1 2.465960-1 2.537368-1 10 7 4 2.594094-1 2.633499-1 2.652918-1 2.650019-1 2.622913-1 2.570279-1 10 7 4 2.491494-1 2.386841-1 2.257711-1 2.106357-1 1.936200-1 1.751780-1 10 7 4 1.557887-1 1.360645-1 1.165781-1 9.786609-2 8.043665-2 6.469215-2 10 7 4 5.074411-2 3.889215-2 2.910584-2 2.120961-2 1.507909-2 1.040993-2 10 7 4 6.977178-3 4.548283-3 2.863976-3 1.741087-3 1.017089-3 5.705352-4 10 7 4 3.053050-4 1.551586-4 7.469460-5 3.384616-5 1.431815-5 7.206471-6 10 7 4 3.653663-6 1.515672-6 6.327836-7 2.655552-7 1.119168-7 4.733235-8 10 7 4 2.007671-8 8.536941-9 3.637732-9 1.552934-9 6.64000-10 2.84311-10 10 7 4 1.21888-10 5.23139-11 2.24755-11 9.66498-12 4.15964-12 1.79161-12 10 7 4 7.72214-13 1.43734-13 2.68141-14 5.01218-15 9.38532-16 1.76014-16 10 7 4 3.30557-17 6.21573-18 1.17012-18 2.20505-19 4.15925-20 7.85216-21 10 7 4 1.48358-21 2.80513-22 5.30751-23 1.00485-23 3.60736-25 1.29493-26 10 7 4 2.33480-12 6.87711-13 2.02845-13 9.63445-15 4.60456-16 2.21172-17 10 7 4 1.06678-18 5.16339-20 2.50658-21 1.21994-22 5.95066-24 10 7 4 2.281500+2 0.000000+0 4 0 167 0 10 7 4 3.441031-6 1.032300-5 3.440899-5 1.032182-4 3.439583-4 3.783381-4 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2.974104-1 2.899637-1 10 7 4 2.795541-1 2.662723-1 2.503400-1 2.320740-1 2.119195-1 1.904370-1 10 7 4 1.681967-1 1.459000-1 1.241769-1 1.035940-1 8.466424-2 6.776671-2 10 7 4 5.295926-2 4.049660-2 3.028599-2 2.209457-2 1.575625-2 1.093264-2 10 7 4 7.379663-3 4.854323-3 3.090789-3 1.903912-3 1.129534-3 6.450129-4 10 7 4 3.523026-4 1.832636-4 9.055999-5 4.224283-5 1.844992-5 9.526190-6 10 7 4 4.952905-6 2.122254-6 9.146657-7 3.960484-7 1.721369-7 7.504999-8 10 7 4 3.280634-8 1.437224-8 6.308360-9 2.773496-9 1.221158-9 5.38367-10 10 7 4 2.37624-10 1.04992-10 4.64339-11 2.05538-11 9.10536-12 4.03664-12 10 7 4 1.79077-12 3.53086-13 6.97714-14 1.38137-14 2.73960-15 5.44157-16 10 7 4 1.08232-16 2.15536-17 4.29705-18 8.57559-19 1.71302-19 3.42477-20 10 7 4 6.85237-21 1.37198-21 2.74839-22 5.50591-23 3.08551-11 9.08194-12 10 7 4 2.67783-12 7.90783-13 2.33849-13 1.11789-14 5.37723-16 2.59957-17 10 7 4 1.26196-18 6.14758-20 3.00366-21 1.47132-22 7.22326-24 10 7 4 2.331500+2 0.000000+0 4 0 167 0 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