@article{efeaac621b0942769bd767af859f0b1c,
title = "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",
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.",
keywords = "Copper canister, DFT, HEXRD, Hydrogen infusion, Lattice degradation, Nuclear waste",
author = "Fan Zhang and Cem {\"O}rnek and Min Liu and Timo M{\"u}ller and Ulrich Lienert and Vilma Ratia-Hanby and Leena Carp{\'e}n and Elisa Isotahdon and Jinshan Pan",
note = "Funding Information: The financial support from NKS (Contract AFT/NKS-R(19)127/2) is greatly acknowledged. We are also grateful for the funding support from Swedish Research Council{\textquoteright}s program R{\"o}ntgen-{\AA}ngstr{\"o}m Cluster “In-situ High Energy X-ray Diffraction from Electrochemical Interfaces (HEXCHEM)” (project no. 2015-06092) and for PETRA III at DESY for providing the access to the beamline P21.2 for the HEXRD measurement. Moreover, we thank the Swedish National Infrastructure for Computing (SNIC) for providing the Swedish super-computing resource that enabled the DFT calculations. Publisher Copyright: {\textcopyright} 2021 The Author(s) Copyright: Copyright 2021 Elsevier B.V., All rights reserved.",
year = "2021",
month = may,
day = "15",
doi = "10.1016/j.corsci.2021.109390",
language = "English",
volume = "184",
journal = "Corrosion Science",
issn = "0010-938X",
publisher = "Elsevier",
}