Kyung-Shik Kim*¹, Qing-Jie Li*², Ju Li^1,2, Cemal Cem Tasan^1*

1 Dept. of Materials Science and Engineering, MIT, 77 Mass. Avenue, Cambridge, MA 02139 USA

2 Dept. of Nuclear Science and Engineering, MIT, 77 Mass. Avenue, Cambridge, MA 02139 USA

* Corresponding authors emails: tasan@mit.edu

DOI10.24435/materialscloud:nt-5q [version v1]

Publication date: Apr 16, 2025

How to cite this record

Kyung-Shik Kim*, Qing-Jie Li*, Ju Li, Cemal Cem Tasan, Hydrogen can both move or pin dislocations in Body-Centered Cubic metals, Materials Cloud Archive 2025.60 (2025), https://doi.org/10.24435/materialscloud:nt-5q

Description

This archive includes the raw data for atomistic simulations in the work as titled. Transition to a hydrogen-based economy requires a thorough understanding of hydrogen interaction with dislocations in metals, especially in body-centered cubic (BCC) steels. Past experimental and computational investigations regarding these interactions often demonstrate two opposing results: hydrogen-induced mobility or hydrogen-induced pinning of dislocations. Through in-situ scanning electron microscopy experiments enabled by a custom-built setup, we address here this discrepancy. Our experiments reveal hydrogen-induced dislocation motion in a BCC metal at room temperature. Interestingly however, we also observe that the same dislocations are later pinned as well, again induced by the steady hydrogen flux. Molecular dynamics simulations of the phenomena confirm the attraction of the dislocations towards the hydrogen flux, and the pinning that follows after, upon increased hydrogen trapping at the dislocation core. Future experimental or computational studies of hydrogen thus should take into account these different regimes in order to present a full picture of hydrogen defect interactions.

Materials Cloud sections using this data

Files

File name	Size	Description
figure_3.tar MD5md5:3eede9a7d40f875a7344d81b959dcc19	3.3 MiB	The initial and final atomic structures for Figure 3 and Video S4.
example_H_disl_binding.lmp.gz MD5md5:9031db7fd1d90f1f823632befc85a4c6	3.4 MiB	One example of the H atom - dislocation binding configuration as discussed in Figure 4.
figure_5a_optimized.tar MD5md5:0a7a20ec2d538f232bbb53d0a0906d18	1.7 GiB	The optimized atomic structures along the minimum energy path as shown in Figure 5a.
figure_5c_optimized.tar MD5md5:f8442f9c1dcb580d91dbf9f8bf109621	2.3 GiB	The optimized atomic structures along the minimum energy paths as shown in Figure 5c.

License

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External references

Keywords

Hydrogen embrittlement body centered cubic metal dislocation hydrogen interactions