Investigating the Impact of Displacement Cascades on Tritium Diffusion in MgT2: A Molecular Dynamics Study

Author:

Zhang Siwei12ORCID,Chen Size12ORCID,Xiao Dan1ORCID,Wang Chao3,Wang Haixia1,Zhang Yong1,Li Taosheng12

Affiliation:

1. Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031, China

2. University of Science and Technology of China, Hefei 230026, China

3. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China

Abstract

Molecular dynamics methods were utilized to investigate displacement cascades and tritium diffusion in α-MgT2. It was observed from collision cascades results that the stable number of defects weakly depended on temperature, while the peak and stable number of defects linearly increased with increasing the primary knock-on atom energy. The results of the mean square displacement study revealed that defects had a significant impact on tritium diffusion. The clustering of magnesium self-interstitial atoms and diffusing tritium atoms results in an increased diffusion barrier, whereas the formation of clusters between tritium interstitial atoms is relatively difficult and has no significant impact on the diffusion barrier. The presence of magnesium and tritium vacancies has a minimal effect on the diffusion barrier due to the large number of diffusing tritium atoms that offset the adsorption of vacancies on diffusing atoms. Both magnesium and tritium interstitial atoms increase the collision probability of diffusing atoms, leading to an increased diffusion prefactor. Magnesium vacancies cause significant lattice distortion, increasing the diffusion barrier, while the impact of tritium vacancies on the diffusion barrier is small due to their minimal lattice distortion effect. The research uncovered significant disparities in the diffusion properties of hydrogen and tritium, indicating that the results of the study of hydrogen storage could not be applied to tritium.

Funder

Nuclear Energy Development Program of China

Publisher

MDPI AG

Subject

General Materials Science

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