Generation of thermal scattering laws with the CINEL code - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue EPJ Web of Conferences Année : 2023

Generation of thermal scattering laws with the CINEL code

V. Nassif
Claire Colin
L. Laversenne
J.-M. Zanotti

Résumé

The thermal scattering laws (TSL) take into account the crystalline structure and atomic motions of isotopes bound in materials. This paper presents the CINEL code, which was developed to generate temperature-dependent TSL for solid, liquid and free gas materials of interest for nuclear reactors. CINEL is able to calculate TSL from the phonon density of states (PDOS) of materials under the Gaussian-Incoherent approximations. The PDOS can be obtained by using theoretical approaches (e.g., ab initio density functional theory and molecular dynamics) or experimental results. In this work, the PDOS presented in the ENDF/BVIII.0 and NJOY-NCrystal libraries were used for numerical validation purposes. The CINEL results are in good agreement with those reported in these databases, even in the specific cases of TSL with the newly mixed elastic format. The coding flexibility offered by Python using the JupyterLab interface allowed to investigate limits of physical models reported in the literature, such as a four-site model for UO2, anharmonic behaviors of oxygen atoms bound in a Fm3m structure, texture in Zry4 samples and jump corrections in a roto-translational diffusion model for liquid water. The use of graphic processing units (GPU) is a necessity to perform calculations in a few minutes. The performances of the CINEL code is illustrated with the results obtained on actinide oxides having a Fm3m structure (UO$_2$ , ThO$_2$ , NpO$_2$ and PuO$_2$ ), low enriched fuel (UMo), cladding (Zry4) and moderators (H$_2$O with a specific emphasis on ice).
Fichier principal
Vignette du fichier
2023-Noguere-EPJ.pdf (3.56 Mo) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte
Licence : CC BY - Paternité

Dates et versions

hal-04305121 , version 1 (24-11-2023)

Licence

Paternité

Identifiants

Citer

G. Noguere, S. Xu, L. Desgrange, J. Boucher, E. Bourasseau, et al.. Generation of thermal scattering laws with the CINEL code. EPJ Web of Conferences, 2023, 284, pp.17002. ⟨10.1051/epjconf/202328417002⟩. ⟨hal-04305121⟩
26 Consultations
6 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More