TENDL-TMC for dpa and pka
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1 WIR SCHAFFEN WISSEN HEUTE FÜR MORGEN D. Rochman, A.J. Koning, J.C. Sublet, M. Gilbert, H. Sjöstrand, P. Helgesson and H. Ferroukhi TENDL-TMC for dpa and pka Technical Meeting on Uncertainties for Radiation Damage, June 13-16, 2016, IAEA, Vienna, Austria
2 TENDL-2015 General statements, Covariances Examples ( 56 Fe, 180 W) TMC dpa and pka Contents Some comments Uncertainty quantities, MF32 or MF33, Linking with Atomistic Simulation, Other CRP, /STARS/RD41 - ( 2 / 27 )
3 The TENDL nuclear data library TENDL stands for TALYS Evaluated Nuclear Data Library, Goal: combining theoretical calculations and measurements into a library for applications, Developed since 2008 (released every year), now at PSI: tendl.web.psi.ch/home.html /STARS/RD41 - ( 3 / 27 )
4 Nuclear data + uncertainties: TENDL Other libraries exist: JEFF, ENDF/B, JENDL TENDL is in fact a by-product of a series of codes, This is one fundamental difference with other libraries (no manual work), It allows to perform TMC for Total Monte Carlo (uncertainty propagation) Goal: improve simulations (C/E) for any application, Methods: reproductibility & completeness, development of a portable system Background: theoretical calculations (TALYS) with experimental inputs, with original resonance evaluations, Impact: TENDL-2008 to 2015 (2800 isotopes), Neutrons, protons, deuterons, tritons, He3, alpha and gamma induced, all isotopes, all cross sections with covariances, MeV, Processed in ACE files, more than 80 isotopes in the NEA JEFF-3.2, more than 300 isotopes in the NEA JEFF-3.3, more than 250 publications using TENDL /STARS/RD41 - ( 4 / 27 )
5 TENDL: from MF-1 to MF-40, 200 MeV /STARS/RD41 - ( 5 / 27 )
6 TENDL files: by-products of T6 TENDL is produced by a set of codes and database called T6. T6 is the source, not TENDL /STARS/RD41 - ( 6 / 27 )
7 TENDL files: origins Collaboration between PSI, IAEA, CCFE, JUKO Research, Uppsala University,... Based on TALYS + automatic normalization (or autonorming), Imported files: 1,2,3 H, 3,4 He, 6,7 Li, 9 Be, 10,11 B, nat C, 14,15 N, 16 O, 19 F, Default: Global calculations by TALYS and TARES (resonances) which are overruled by Adjusted TALYS calculations (340 input files) and Resonance Atlas-based TARES calculations which are overruled by TALYS-normalization to 200 evaluated reaction channels from other libraries (EAF, IRDFF, ENDF/B-VII ) /STARS/RD41 - ( 7 / 27 )
8 Format of the covariance files in 2015 ENDF format: MF-31: prompt nu-bar (MF-33 format) for 428 isotopes MF-32: compact Reich Moore or MLBW parameter covariances for 2786 isotopes MF-33: group cross section covariances for 2805 isotopes MF-34: group elastic angular distribution covariance for 2794 isotopes MF-35: prompt fission neutron spectra (MF-33 format) for 412 isotopes MF-40: activation cross section covariances for 527 isotopes Other format: Groups: 33, 44 and 187 groups for cross section covariances (matrix and plots) Covr: 33 and 44 groups for cross section covariances MF33 from 0 to 200 MeV: under development (would eventually replace MF32) /STARS/RD41 - ( 8 / 27 )
9 Covariance: method MF-31: Monte Carlo variations of input model parameters (Los Alamos model), MF-32: Parameter uncertainties from EXFOR/Atlas + default, Statistical resonances from CALENDF + retro-active method from SAMMY, Adjustments on experimental thermal (n,g), (n,f) and (n,el) cross sections, Adjustments on experimental resonance integral and MACS MF-33: Monte Carlo variations of input parameters (TALYS) Adjustments on experimental data MF-34: Monte Carlo variations of input parameters (TALYS) MF-35: Monte Carlo variations of input parameters (Los Alamos model) MF-40: Monte Carlo variations of input parameters (TALYS) /STARS/RD41 - ( 9 / 27 )
10 Kerma and dpa calculations with NJOY The NJOY/HEATR parameters are important in the calculation of kerma/dpa In TENDL, kerma and dpa can be extracted with such script: A TENDL file Not a TENDL file /STARS/RD41 - ( 10 / 27 )
11 TENDL: example 56 Fe /STARS/RD41 - ( 11 / 27 )
12 TENDL: example 56 Fe vs. ENDF/B-VII /STARS/RD41 - ( 12 / 27 )
13 TENDL: example 56 Fe vs. JEFF /STARS/RD41 - ( 13 / 27 )
14 TENDL: example 56 Fe vs. IRDFF /STARS/RD41 - ( 14 / 27 )
15 TENDL: example 180 W vs. ENDF/B-VII /STARS/RD41 - ( 15 / 27 )
16 TENDL: example 180 W vs. JENDL /STARS/RD41 - ( 16 / 27 )
17 Nuclear data uncertainties: Total Monte Carlo For each random ENDF file, the benchmark calculation is performed with MCNP. At the end of the n calculations, n different k eff values are obtained. In the obtained probability distribution of k eff, the standard deviation reflects two different effects: No assumption on linearity of a system Give access to the real probability density function /STARS/RD41 - ( 17 / 27 )
18 TMC: kerma and dpa Example for 56 Fe with a few hundreds of random files: the kerma and dpa can be obtained from a NJOY/HEATR processing. But energy-balance kerma may differs from kinematics limit kerma, if the file is not complete (often the case) /STARS/RD41 - ( 18 / 27 )
19 TMC: pka Additional outcome of the TMC method: higher moments of the distributions As presented, the skewness of the distribution can be very different than 0, /STARS/RD41 - ( 19 / 27 )
20 Some comments: (1/4) Uncertainty terms In the case of uncertainty propagation to dpa, pka (and other quantities), skewed distributions can be obtained, The xx ± σσ is not enough to represent the distribution (pdf) At least the skewness should be included, or The formulation from the Wilks formula (in terms of quantile/confidence interval ) /STARS/RD41 - ( 20 / 27 )
21 Some comments: (2/4) MF32 or MF33? TENDL includes MF2 with Reich-Moore or Multi-level Breit Wigner TENDL-2015 includes MF32 (compact) in the resonance range Advantages: For resonance self-shielding, Uncertainties for resonance parameters, Drawbacks: Depends on ERRORR/ERRORJ interpretation and processing, LRF7 is not satisfactory coded in ERRORR (failed processing of LRF7 MF2+MF32) For TENDL-2016, some isotopes will have LRF7 in MF2 Quid for the MF32 (no NJOY processing for now)? Solution: MF33 in the resonance range (from retroactive method/sammy), Easier processing/interpretation of MF33 compared to MF32, Is there any impact for dpa/pka uncertainties? /STARS/RD41 - ( 21 / 27 )
22 Some comments: (3/4) using atomistic simulations One idea at PSI is to link the Nuclear data and Atomistic Simulations (MD, KMC) to assess the impact of nuclear data (and possible adjustments), Can it be part of this CRP, or a follow-up study? /STARS/RD41 - ( 22 / 27 )
23 Some comments: (3/4) using atomistic simulations /STARS/RD41 - ( 23 / 27 )
24 Some comments: (4/4) other CRP The SMORE CRP is connected to the present work /STARS/RD41 - ( 24 / 27 )
25 Some comments: (4/4) other CRP /STARS/RD41 - ( 25 / 27 )
26 Some comments: (4/4) other CRP /STARS/RD41 - ( 26 / 27 )
27 Conclusion TENDL is ready to deliver, Many isotopes, Many covariance files, TMC for dpa and pka is convenient, No limit, No competition? A few open questions and other CRP links TENDL webpage: /STARS/RD41 - ( 27 / 27 )
28 Wir schaffen Wissen heute für morgen
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