# First-principles molecular dynamics study of deuterium diffusion in liquid tin

## TL;DR

This study uses first-principles molecular dynamics to predict how deuterium diffuses in liquid tin, providing insights crucial for fusion reactor material design, especially regarding hydrogen isotope retention.

## Contribution

The paper presents the first-principles simulation results of deuterium diffusion in liquid tin across a range of temperatures, revealing diffusion behavior and structural stability.

## Key findings

- Deuterium diffuses faster than tin atoms in liquid tin.
- Structural and dynamic properties of tin are unaffected by deuterium.
- No stable tin-deuterium compounds form under studied conditions.

## Abstract

Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes in liquid metals are still limited or controversial. We employ first-principles molecular dynamics simulations to predict diffusion coefficients of deuterium in liquid tin at temperatures ranging from 573 to 1673 K. Our simulations indicate faster diffusion of deuterium in liquid tin than the self-diffusivity of tin. In addition, we find that the structural and dynamic properties of tin are insensitive to the inserted deuterium at temperatures and concentrations considered. We also observe that tin and deuterium do not form stable solid compounds. These predicted results from simulations enable us to have a better understanding of the retention of hydrogen isotopes in liquid tin.