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

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

Parameter-free quantitative simulation of high dose microstructure and hydrogen retention in ion-irradiated tungsten 150 150 Mathew
UKAEA-CCFE-PR(21)56

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

Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of the highly damaged regime – over 0.1 displacements per atom (dpa) – where asymptotic saturation is observed, is difficult because a highly damaged microstructure cannot be treated as weakly interacting isolated defect traps. In this paper we develop computational techniques to find the defect content in highly irradiated materials without adjustable parameters. First we show how to generate converged high dose (>1 dpa) microstructures using a combination of the creation-relaxation algorithm and molecular dynamics. Then we make robust estimates of point defects and void regions with simple developments of the Wigner-Seitz decomposition of lattice sites. We use our estimates of the void surface area to predict the deuterium retention capacity of tungsten as a function of dose. This is then compared to 3He nuclear reaction analysis (NRA) measurements of tungsten samples self-irradiated at 290 K to different damage doses and exposed to deuterium plasma at low energy at 370 K. We show that our simulated microstructure gives an excellent match to the experimental data, with both model and experiment showing 1.5-2.0 at.% deuterium retained at high dose.

Collection:
Journals
Journal:
Physical Review Materials
Publisher:
APS (American Physical Society)