**About this Abstract** |

**Meeting** |
**2016 TMS Annual Meeting & Exhibition
** |

**Symposium
** |
**Computational Materials Engineering for Nuclear Reactor Applications
** |

**Presentation Title** |
Multiscale Modeling of the Coherency Loss of Hydrides in αZr |

**Author(s)** |
Marc-Antoine Louchez, Guy Oum, Ludovic Thuinet, Rémy Besson, Alexandre Legris |

**On-Site Speaker (Planned)** |
Ludovic Thuinet |

**Abstract Scope** |
To deepen our understanding of the coherency loss during hydride growth in Zr alloys, we first calculate the coherent and semi-coherent interfacial energies between the matrix and the hydrides in two steps: (i) coherent interfaces in the basal and prismatic planes are modelled at the atomic scale using ab initio calculations; (ii) the additional contribution to the interfacial energy due to the presence of dislocations at the semi-coherent interface is obtained using a generalized Peierls-Nabarro model. The combination of atomic-scale calculations and the Peierls-Nabarro results allows to obtain an accurate value of the interfacial energies. A crystal plasticity approach able to simulate the various slip system activities in hcp materials is then coupled with a phase-field model in order to take into account plastic effects on the hydride evolution in αZr. In particular, the influence of the different activated slip systems on stress relaxation will be discussed. |

**Proceedings Inclusion?** |
Planned: A print-only volume |