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

doi:10.1016/j.corsci.2021.109390

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 for this work

KTH Royal Institute of Technology
Istanbul Technical University
German Electron Synchrotron DESY

Research output: Contribution to journal › Article › Scientific › peer-review

28 Citations (Scopus)

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 language	English
Article number	109390
Number of pages	10
Journal	Corrosion Science
Volume	184
Early online date	15 Mar 2021
DOIs	https://doi.org/10.1016/j.corsci.2021.109390
Publication status	Published - 15 May 2021
MoE publication type	A1 Journal article-refereed

Funding

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’s program Röntgen-Ångström 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.

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 12 Responsible Consumption and Production

Keywords

Copper canister
DFT
HEXRD
Hydrogen infusion
Lattice degradation
Nuclear waste

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28 Citations
2 Article
1 Report

Penetration of corrosive species into copper exposed to simulated O₂-free groundwater by time-of-flight secondary ion mass spectrometry (ToF-SIMS)
Yue, X., Malmberg, P., Isotahdon, E., Ratia-Hanby, V., Huttunen-Saarivirta, E., Leygraf, C. & Pan, J., Jan 2023, In: Corrosion Science. 210, Part 2, 14 p., 110833.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
21 Link opens in a new tab Citations (Scopus)
Corrosion of copper in sulphide containing environment: the role and properties of sulphide films – Annual report 2021
Isotahdon, E., Ratia-Hanby, V., Huttunen-Saarivirta, E., Yue, X. & Pan, J., 30 Jun 2022, Nordic Nuclear Safety Research NKS. 45 p. (NKS Reports; No. 460).
Research output: Book/Report › Report

Open Access
Reply to Comment on “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"
Pan, J., Örnek, C., Lienert, U., Liu, M., Müller, T., Zhang, F., Ratia-Hanby, V., Carpen, L. & Isotahdon, E., Mar 2022, In: Corrosion Science. 199, 110183.
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Cite this

Zhang, F., Örnek, C., Liu, M., Müller, T., Lienert, U., Ratia-Hanby, V., Carpén, L., Isotahdon, E., & Pan, J. (2021). 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. Corrosion Science, 184, Article 109390. https://doi.org/10.1016/j.corsci.2021.109390

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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",

year = "2021",

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doi = "10.1016/j.corsci.2021.109390",

language = "English",

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Zhang, F, Örnek, C, Liu, M, Müller, T, Lienert, U, Ratia-Hanby, V, Carpén, L, Isotahdon, E & Pan, J 2021, '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', Corrosion Science, vol. 184, 109390. https://doi.org/10.1016/j.corsci.2021.109390

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. / Zhang, Fan; Örnek, Cem; Liu, Min et al.
In: Corrosion Science, Vol. 184, 109390, 15.05.2021.

Research output: Contribution to journal › Article › Scientific › peer-review

TY - JOUR

T1 - 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

AU - Zhang, Fan

AU - Örnek, Cem

AU - Liu, Min

AU - Müller, Timo

AU - Lienert, Ulrich

AU - Ratia-Hanby, Vilma

AU - Carpén, Leena

AU - Isotahdon, Elisa

AU - Pan, Jinshan

PY - 2021/5/15

Y1 - 2021/5/15

N2 - 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.

AB - 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.

KW - Copper canister

KW - DFT

KW - HEXRD

KW - Hydrogen infusion

KW - Lattice degradation

KW - Nuclear waste

UR - https://www.scopus.com/pages/publications/85102420395

U2 - 10.1016/j.corsci.2021.109390

DO - 10.1016/j.corsci.2021.109390

M3 - Article

AN - SCOPUS:85102420395

SN - 0010-938X

VL - 184

JO - Corrosion Science

JF - Corrosion Science

M1 - 109390

ER -

Zhang F, Örnek C, Liu M, Müller T, Lienert U, Ratia-Hanby V et al. 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. Corrosion Science. 2021 May 15;184:109390. Epub 2021 Mar 15. doi: 10.1016/j.corsci.2021.109390

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

Funding

UN SDGs

Keywords

Access to Document

Other files and links

Fingerprint

Research output

Penetration of corrosive species into copper exposed to simulated O2-free groundwater by time-of-flight secondary ion mass spectrometry (ToF-SIMS)

Corrosion of copper in sulphide containing environment: the role and properties of sulphide films – Annual report 2021

Reply to Comment on “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"

Cite this

Penetration of corrosive species into copper exposed to simulated O₂-free groundwater by time-of-flight secondary ion mass spectrometry (ToF-SIMS)