Hydrogen segregation near a crack tip in nickel

Andreas Drexler, Shuang He, Reinhard Pippan, Lorenz Romaner, V.I. Razumovskiy, Werner Ecker

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung

3 Zitate (Scopus)

Abstract

The effect of severe elastic straining of interstitial lattice sites in front of a crack tip in nickel is investigated. There the volumetric strains can reach values close to the theoretical limit of around 20%. Segregation energies of volumetrically strained octahedral sites were calculated by means of the density functional theory (DFT) and were compared with the segregation energies of hydrogen trapped at the free surface and other microstructural defect sites. The calculations revealed a strong effect of volumetric straining on hydrogen segregation in the first atomic layers ahead the crack tip, which is comparable to hydrogen segregation at grain boundaries or vacancies. According to the calculations, the hydrogen distribution in the process zone is strongly inhomogenous with full occupation of, both, free surface sites and volumetric strained sites in the first atomic layers in front of the crack tip.

OriginalspracheEnglisch
Aufsatznummer113697
Seitenumfang5
FachzeitschriftScripta materialia
Jahrgang194.2021
Ausgabenummer15 March
Frühes Online-Datum5 Jan. 2021
DOIs
PublikationsstatusVeröffentlicht - 15 März 2021

Bibliographische Notiz

Funding Information:
The authors gratefully acknowledge the financial support under the scope of the COMET program within the K2 Center ?Integrated Computational Material, Process and Product Engineering (IC-MPPE)? (Project No 859480). This program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol.

Funding Information:
The authors gratefully acknowledge the financial support under the scope of the COMET program within the K2 Center “Integrated Computational Material, Process and Product Engineering (IC-MPPE)” (Project No 859480). This program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol.

Publisher Copyright:
© 2020

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