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

Area of Science:

• Materials Science
• Plasma Physics
• Computational Chemistry

Background:

• Accurate diffusivity data for hydrogen isotopes in liquid metals are crucial for fusion reactor design.
• Experimental data on deuterium diffusion in liquid tin are limited and sometimes contradictory.

Purpose of the Study:

• To predict the diffusion coefficients of deuterium in liquid tin across a wide temperature range (573–1673 K).
• To investigate the impact of deuterium on the structural and dynamic properties of liquid tin.
• To assess the potential for stable compound formation between tin and deuterium.

Main Methods:

• First-principles molecular dynamics simulations were utilized.
• Simulations covered temperatures from 573 K to 1673 K.
• Analysis focused on diffusion coefficients, structural properties, and compound formation.

Main Results:

• Deuterium exhibits faster diffusion in liquid tin compared to the self-diffusivity of tin.
• The structural and dynamic properties of liquid tin remain largely unaffected by deuterium.
• No stable solid compounds were observed to form between tin and deuterium.

Conclusions:

• The findings enhance understanding of hydrogen isotope retention in liquid tin for fusion applications.
• Computational simulations provide valuable data where experimental results are scarce.
• Liquid tin shows promise as a material for plasma-facing components due to deuterium's behavior.