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Quantum Effects on 1/2[111] Edge Dislocation Motion in Hydrogen-Charged Fe from Ring-Polymer Molecular Dynamics

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Large-Scale Scientific Computing (LSSC 2021)

Abstract

Hydrogen influenced change of dislocation mobility is a possible cause of hydrogen embrittlement (HE) in metals and alloys. A comprehensive understanding of HE requires a more detailed description of dislocation motion in combination with the diffusion and trapping of H atoms. A serious obstacle towards the atomistic modelling of a H interstitial in Fis associated with the role nuclear quantum effects (NQEs) might play evenat room temperatures, due to the small mass of the proton. Standard molecular dynamics (MD) implementations offer a rather poor approximation for such investigations as the nuclei are considered as classical particles. Instead, we reach for Ring-polymer MD (RPMD), the current state-of-the-art method to include NQEs in the calculations, which generates a quantum-mechanical ensemble of interacting particles by using MD in an extended phase space.

Here we report RPMD simulations of quantum effects on 1/2[111] edge dislocation motion in H charged Fe. The simulations results indicate that H atoms are more strongly confined to dislocation core and longer relaxation time is necessary for the edge dislocation to break away from the H atmosphere. The stronger interaction between dislocation and H atoms trapped in the core, resulting from NQEs, leads to formation of jogs along the dislocation line which reduce edge dislocation mobility in H charged Fe.

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Acknowledgements

This research was supported in part by the Bulgarian Science Fund under Grant KP-06-N27/19/ 17.12.2018, the Bulgarian Ministry of Education and Science (contract D01-205/23.11.2018) under the National Research Program “Information and Communication Technologies for a Single Digital Market in Science, Education and Security (ICTinSES)”, approved by DCM # 577/17.08.2018, and the European Regional Development Fund, within the Operational Programme “Science and Education for Smart Growth 2014–2020” under the Project CoE “National center of mechatronics and clean technologies” BG05M20P001-1.001-0008-C01.

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Correspondence to Ivaylo Katzarov .

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Katzarov, I., Ilieva, N., Drenchev, L. (2022). Quantum Effects on 1/2[111] Edge Dislocation Motion in Hydrogen-Charged Fe from Ring-Polymer Molecular Dynamics. In: Lirkov, I., Margenov, S. (eds) Large-Scale Scientific Computing. LSSC 2021. Lecture Notes in Computer Science, vol 13127. Springer, Cham. https://doi.org/10.1007/978-3-030-97549-4_15

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  • DOI: https://doi.org/10.1007/978-3-030-97549-4_15

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  • Online ISBN: 978-3-030-97549-4

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