Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature

Ab-initio Density Functional Theory has been used to compute phonons for interstitial hydrogen in α-iron. In the harmonic approximation, these phonons yield Helmholtz’s free energy as a function of temperature, which can be used to obtain diffusion barriers from an Arrhenius plot. By comparing with...

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Detalles Bibliográficos
Autores principales: de Andres, Pedro L., Sanchez, Javier, Ridruejo, Alvaro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6702158/
https://www.ncbi.nlm.nih.gov/pubmed/31431656
http://dx.doi.org/10.1038/s41598-019-48490-w
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author de Andres, Pedro L.
Sanchez, Javier
Ridruejo, Alvaro
author_facet de Andres, Pedro L.
Sanchez, Javier
Ridruejo, Alvaro
author_sort de Andres, Pedro L.
collection PubMed
description Ab-initio Density Functional Theory has been used to compute phonons for interstitial hydrogen in α-iron. In the harmonic approximation, these phonons yield Helmholtz’s free energy as a function of temperature, which can be used to obtain diffusion barriers from an Arrhenius plot. By comparing with the experimental database compiled by Kiuchi and McLellan, we show that the role of phonons is crucial to understand the diffusion of interstitial hydrogen at T > 300 K. The computed specific heat for Fe(16)H and Fe behaves quite differently due to the appearance of optical modes and could be used to calibrate the amount of interstitials in the iron matrix.
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spelling pubmed-67021582019-08-23 Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature de Andres, Pedro L. Sanchez, Javier Ridruejo, Alvaro Sci Rep Article Ab-initio Density Functional Theory has been used to compute phonons for interstitial hydrogen in α-iron. In the harmonic approximation, these phonons yield Helmholtz’s free energy as a function of temperature, which can be used to obtain diffusion barriers from an Arrhenius plot. By comparing with the experimental database compiled by Kiuchi and McLellan, we show that the role of phonons is crucial to understand the diffusion of interstitial hydrogen at T > 300 K. The computed specific heat for Fe(16)H and Fe behaves quite differently due to the appearance of optical modes and could be used to calibrate the amount of interstitials in the iron matrix. Nature Publishing Group UK 2019-08-20 /pmc/articles/PMC6702158/ /pubmed/31431656 http://dx.doi.org/10.1038/s41598-019-48490-w Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
de Andres, Pedro L.
Sanchez, Javier
Ridruejo, Alvaro
Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature
title Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature
title_full Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature
title_fullStr Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature
title_full_unstemmed Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature
title_short Hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature
title_sort hydrogen in α-iron: role of phonons in the diffusion of interstitials at high temperature
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6702158/
https://www.ncbi.nlm.nih.gov/pubmed/31431656
http://dx.doi.org/10.1038/s41598-019-48490-w
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