Effects of hydrogen and impurities on void nucleation in copper: simulation point of view

Abstract

The mechanisms of hydrogen influence on vacancy cluster formation in copper are studied using numerical simulations. Vacancy agglomeration in clusters larger than divacancies is found to be energetically favourable, but in pure copper the cluster creation is prevented by the lack of binding between single vacancies. Hydrogen dissolved in the lattice readily accumulates in vacancy-type defects, changing their properties. A single vacancy can accommodate up to six hydrogen atoms. Hydrogen stabilizes divacancies and promotes vacancy cluster nucleation. In larger vacancy clusters, accumulated hydrogen prevents cluster collapse into stacking fault tetrahedra. In small voids, hydrogen prefers to remain in atomic form at the void surface, but when voids become sufficiently large, hydrogen molecules in the void interior can also be formed. Some common impurities in copper (O, S, P and Ag) contribute to void formation by capturing vacancies in their vicinity. In contrast, substitutional Ni has little effect on vacancy clustering but tends to capture interstitial hydrogen.

Keywords:

• hydrogen
• copper
• void
• impurity
• modelling

Acknowledgements

The present study was supported by the Finnish Research Program on Nuclear Waste Management (KYT2014). We also wish to thank the Centre for Scientific Computing (Helsinki, Finland) and the computational centre of NRC ‘Kurchatov Institute’ for the use of their computational facilities.