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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...

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Autores principales: Zheng, Yuanyuan, Zheng, Gang, Zhang, Kaiyu, Cao, Lili, Yu, Ping, Zhang, Lin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
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.
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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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