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Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron—Revisiting the First-Principles Cohesive Zone Model

Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44801 Bochum, Germany
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Materials 2020, 13(24), 5785; https://doi.org/10.3390/ma13245785
Received: 19 November 2020 / Revised: 9 December 2020 / Accepted: 14 December 2020 / Published: 18 December 2020
(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)
Hydrogen embrittlement, which severely affects structural materials such as steel, comprises several mechanisms at the atomic level. One of them is hydrogen enhanced decohesion (HEDE), the phenomenon of H accumulation between cleavage planes, where it reduces the interplanar cohesion. Grain boundaries are expected to play a significant role for HEDE, since they act as trapping sites for hydrogen. To elucidate this mechanism, we present the results of first-principles studies of the H effect on the cohesive strength of α-Fe single crystal (001) and (111) cleavage planes, as well as on the Σ5(310)[001] and Σ3(112)[11¯0] symmetrical tilt grain boundaries. The calculated results show that, within the studied range of concentrations, the single crystal cleavage planes are much more sensitive to a change in H concentration than the grain boundaries. Since there are two main types of procedures to perform ab initio tensile tests, different in whether or not to allow the relaxation of atomic positions, which can affect the quantitative and qualitative results, these methods are revisited to determine their effect on the predicted cohesive strength of segregated interfaces. View Full-Text
Keywords: density functional theory; hydrogen embrittlement; hydrogen enhanced decohesion; grain boundary segregation density functional theory; hydrogen embrittlement; hydrogen enhanced decohesion; grain boundary segregation
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MDPI and ACS Style

Guzmán, A.A.; Jeon, J.; Hartmaier, A.; Janisch, R. Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron—Revisiting the First-Principles Cohesive Zone Model. Materials 2020, 13, 5785. https://doi.org/10.3390/ma13245785

AMA Style

Guzmán AA, Jeon J, Hartmaier A, Janisch R. Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron—Revisiting the First-Principles Cohesive Zone Model. Materials. 2020; 13(24):5785. https://doi.org/10.3390/ma13245785

Chicago/Turabian Style

Guzmán, Abril A.; Jeon, Jeongwook; Hartmaier, Alexander; Janisch, Rebecca. 2020. "Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron—Revisiting the First-Principles Cohesive Zone Model" Materials 13, no. 24: 5785. https://doi.org/10.3390/ma13245785

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