Parameter-free quantitative simulation of high dose microstructure in ion-irradiated tungsten

Wall Forum

  • Datum: 15.09.2021
  • Uhrzeit: 15:30 - 16:30
  • Vortragender: Daniel R. Mason, UK Atomic Energy Authority
  • Ort: Seminarraum D3 / Zoom
  • Gastgeber: IPP
The Creation-Relaxation Algorithm (CRA) [1] has attracted a lot of interest recently as it offers a parameter-free method for generating high-dose (>1 dpa) microstructures using atomistic lattice statics with a clear interpretation of the damage dose. We have shown that this method provides quantitative estimations of experimentally measurable properties [2], and having atomistic detail allows us to watch key processes like loop habit plane rotation and coalescence occur. But the method operates in the zero temperature limit, and the lack of true dynamics means the defect microstructures produced are typically too dense. By contrast, massively overlapping Molecular Dynamics (MD) cascades produce closer estimates to experimental quantities [3], but are so much more expensive that they have been limited to the low dose (<0.1 dpa) regime. Here we show how to link the two methods, using MD cascades to relax CRA simulations, and so achieve the high doses needed. We show how to find the void content of an atomistic simulation, and from this demonstrate we can accurately model deuterium retention measured in nuclear reaction analysis experiments [4]. [1] Phys. Rev. Mater. 4:023605 (2020) [2] Phys. Rev. Lett. 125:225503 (2020) [3] J. Nucl. Mater. 528:151843 (2020) [4] arXiv:2106.12938 (accepted Phys. Rev. Mater 2021)
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