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Atomistic modeling of zirconium hybride precipitation: methodology for deriving a tight-binding potential

Alice Dufresne has defended her thesis on 18th December 2014 at CINAM, in Marseille (France).​

Document type > *Mémoire/HDR/Thesis

Keywords >

Research Unit > IRSN/PSN-RES/SEMIA/LPTM

Authors > DUFRESNE Alice

Publication Date > 18/12/2014

Summary

The zirconium-hydrogen system is of nuclear safety interest, as the hydride precipitation leads to the cladding embrittlement, which is made of zirconium-based alloys. The cladding is the first safety barrier conning the radioactive products: its integrity shall be kept during the entire fuel-assemblies life, in reactor, including accidental situation, and post-operation (transport and storage). Many uncertainties remain regarding the hydrides precipitation kinectics and the local stress impact on their precipitation. The atomic scale modeling of this system would bring clarifications on the relevant mechanisms. The usual atomistic modeling methods are based on thermostatistic approaches, whose precision and reliability depend on the interatomic potential used. However, there was no potential allowing a rigorous study of the Zr-H system. The present work has indeed addressed this issue: a new tight-binding potential for zirconium hydrides modeling is now available. Moreover, this thesis provides a detailed
manual for deriving such potentials accounting for spd hybridization, and fitted here on DFT results. This guidebook has be written in light of modeling a pure transition metal followed by a metal-covalent coupling (metallic carbides, nitrides and silicides).

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