Energetics of hydrogen adsorption and diffusion for the main surface planes and all magnetic structures of γ-iron using density functional theory

In this study, we calculated the energetics of hydrogen atoms adsorbing on and diffusing into the first few layers of γ-Fe for the (100), (110) and (111) surfaces and for the non-magnetic (NM), ferromagnetic (FM), and antiferromagnetic single (AFM1) and double layer (AFMD) structures. These studies...

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Bibliographic Details
Published in:	RSC advances Vol. 11; no. 46; pp. 28892 - 28897
Main Authors:	Youhan, Urslaan K, Koehler, Sven P. K
Format:	Journal Article
Language:	English
Published:	England Royal Society of Chemistry 23-08-2021 The Royal Society of Chemistry
Subjects:	Adsorption Antiferromagnetism Chemistry Density functional theory Diffusion barriers Diffusion layers Ferromagnetism Hydrogen Hydrogen atoms Hydrogen embrittlement Surface chemistry Texturing
Online Access:	Get full text
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Summary:	In this study, we calculated the energetics of hydrogen atoms adsorbing on and diffusing into the first few layers of γ-Fe for the (100), (110) and (111) surfaces and for the non-magnetic (NM), ferromagnetic (FM), and antiferromagnetic single (AFM1) and double layer (AFMD) structures. These studies are relevant as they atomistically simulate the early stages of hydrogen embrittlement in steels. We employed density functional theory to establish adsorption sites and energies for each plane and the minimum energy pathways for diffusion through the first few layers with associated activation barriers. Adsorption energies for all cases vary between ∼3.7 and 4.4 eV, and the energy barriers to diffusion in the bulk region vary between ∼0.2 and 1.2 eV for the twelve cases, with the highest and lowest bulk diffusion barriers occurring in the NM(111) and the FM(100) case, respectively. We conclude that the texturing of steels in order to expose certain cleavage planes or magnetic structures can decrease the likelihood of hydrogen embrittlement. Calculations of adsorption and diffusion energies of hydrogen on and through iron relevant to hydrogen embrittlement.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 Surname on previous publications: Chohan.
ISSN:	2046-2069 2046-2069
DOI:	10.1039/d1ra04999b