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Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron
H-enhanced slip planarity is generally explained in terms of H-reducing stacking fault energy in fcc systems. Here, we showed that H-decreasing dislocation line energies can enhance the tendency toward slip planarity in bcc Fe through systematically studying the interaction between H and 1/2 <111...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10383106/ https://www.ncbi.nlm.nih.gov/pubmed/37512266 http://dx.doi.org/10.3390/ma16144991 |
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author | Zheng, Yuanyuan Zheng, Gang Zhang, Kaiyu Cao, Lili Yu, Ping Zhang, Lin |
author_facet | Zheng, Yuanyuan Zheng, Gang Zhang, Kaiyu Cao, Lili Yu, Ping Zhang, Lin |
author_sort | Zheng, Yuanyuan |
collection | PubMed |
description | H-enhanced slip planarity is generally explained in terms of H-reducing stacking fault energy in fcc systems. Here, we showed that H-decreasing dislocation line energies can enhance the tendency toward slip planarity in bcc Fe through systematically studying the interaction between H and 1/2 <111> {110} dislocations using the EAM potential for Fe-H systems. It was found that the binding energy of H, the excess H in the atmosphere, and the interaction energy of H increased with edge components, leading to larger decrements in the line energies of the edge and increased mixed dislocations than those of a screw dislocation. The consequence of such interaction patterns is an increment in the energy change in the system when the edge and mixed dislocations are converted to screw dislocations as compared to the H-free cases. The cross-slip in bcc Fe is thus suppressed by H, increasing the tendency toward slip planarity. |
format | Online Article Text |
id | pubmed-10383106 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-103831062023-07-30 Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron Zheng, Yuanyuan Zheng, Gang Zhang, Kaiyu Cao, Lili Yu, Ping Zhang, Lin Materials (Basel) Article H-enhanced slip planarity is generally explained in terms of H-reducing stacking fault energy in fcc systems. Here, we showed that H-decreasing dislocation line energies can enhance the tendency toward slip planarity in bcc Fe through systematically studying the interaction between H and 1/2 <111> {110} dislocations using the EAM potential for Fe-H systems. It was found that the binding energy of H, the excess H in the atmosphere, and the interaction energy of H increased with edge components, leading to larger decrements in the line energies of the edge and increased mixed dislocations than those of a screw dislocation. The consequence of such interaction patterns is an increment in the energy change in the system when the edge and mixed dislocations are converted to screw dislocations as compared to the H-free cases. The cross-slip in bcc Fe is thus suppressed by H, increasing the tendency toward slip planarity. MDPI 2023-07-14 /pmc/articles/PMC10383106/ /pubmed/37512266 http://dx.doi.org/10.3390/ma16144991 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Zheng, Yuanyuan Zheng, Gang Zhang, Kaiyu Cao, Lili Yu, Ping Zhang, Lin Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron |
title | Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron |
title_full | Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron |
title_fullStr | Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron |
title_full_unstemmed | Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron |
title_short | Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron |
title_sort | atomistic study of the effect of hydrogen on the tendency toward slip planarity in bcc iron |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10383106/ https://www.ncbi.nlm.nih.gov/pubmed/37512266 http://dx.doi.org/10.3390/ma16144991 |
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