Analysis of lattice locations of deuterium in tungsten and its application for predicting deuterium trapping conditions

TL;DR

This paper develops a simulation-based methodology to interpret NRA/C spectra for identifying deuterium lattice locations in tungsten, aiding in understanding hydrogen isotope trapping relevant to fusion reactor safety.

Contribution

It introduces a novel approach combining first-principles calculations and spectral simulations to determine deuterium trapping conditions in tungsten.

Findings

Deuterium trapping affects lattice locations detectable by ion channeling.

Analysis reveals the number of deuterium atoms per vacancy and impurity presence.

Method improves understanding of hydrogen isotope retention in fusion materials.

Abstract

Retention of hydrogen isotopes (protium, deuterium and tritium) in tungsten is one of the most severe issues in design of fusion power plants, since significant trapping of tritium may cause exceeding radioactivity safety limits in future reactors. Hydrogen isotopes in tungsten can be detected using the nuclear reaction analysis method in channeling mode (NRA/C). However, the information hidden within the experimental spectra is subject to interpretation. In this work, we propose the methodology to interpret the response of the experimental NRA/C spectra to the specific lattice locations of deuterium by simulations of the NRA/C spectra from atomic structures of deuterium lattice locations as obtained from the first principles calculations. We show that trapping conditions, i.e., states of local crystal structures retaining deuterium, affect the lattice locations of deuterium and the change of lattice locations can be detected by ion channeling method. By analyzing the experimental data, we are able to determine specific information on the deuterium trapping conditions, including the number of deuterium atoms trapped by one vacancy as well as the presence of impurity atoms along with deuterium in vacancies.