Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Fan Zhang, Cem Örnek, Min Liu, Timo Müller, Ulrich Lienert, Vilma Ratia-Hanby, Leena Carpén, Elisa Isotahdon, Jinshan Pan (Corresponding Author)

Research output: Contribution to journalArticleScientificpeer-review

Abstract

Synchrotron high-energy XRD measurements and ab-initio DFT calculations were employed to investigate microstructural degradation of copper upon exposure to sulfide-containing anoxic groundwater simulating nuclear waste repository. After two-month exposure, the high-energy XRD measurements revealed heterogeneous lattice deformation in the microstructure and lattice expansion in near-surface regions. The DFT calculations show that sulfur promotes hydrogen adsorption on copper. Water causes surface reconstruction and promotes hydrogen insertion into the microstructure, occurring via interstitial sites next to vacancies leading to lattice dilation and metal bond weakening. Hydrogen infusion in the presence of sulfur caused lattice degradation, indicating a risk for H-induced cracking.

Original languageEnglish
Article number109390
Number of pages10
JournalCorrosion Science
Volume184
Early online date15 Mar 2021
DOIs
Publication statusE-pub ahead of print - 15 Mar 2021
MoE publication typeA1 Journal article-refereed

Keywords

  • Copper canister
  • DFT
  • HEXRD
  • Hydrogen infusion
  • Lattice degradation
  • Nuclear waste

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