First-Principles Study on Hydrogen Diffusivity in BCC, FCC, and HCP Iron

K. Hirata, S. Iikubo, Motomichi Koyama, Kaneaki Tsuzaki, H. Ohtani

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The hydrogen diffusion behavior in BCC, FCC, and HCP iron has been investigated by means of first-principles calculations. Diffusion coefficients were estimated quantitatively from the migration energy derived by the Nudged elastic band method, and phonon calculations including the vibrations of all atoms at every stable and metastable site. Our calculations on the BCC structure show good agreement with those in the previous report. In the FCC structure as well, the calculated diffusion coefficients are in good agreement with experimental data. Our results suggest that the consideration of the antiferromagnetic state in FCC is important for the reproduction of experimental results. For the HCP structure, although there was a lack of systematic experimental results, our calculations predict that the diffusion coefficient is smaller than that in the case of the FCC sample. In the HCP lattice, there are two diffusion paths: one parallel to the c-axis and the other in the c-plane. The direction and the diffusion coefficient can be controlled by the tuning of c/a, which is the ratio of the lattice constants.

Original languageEnglish
Pages (from-to)5015-5022
Number of pages8
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume49
Issue number10
DOIs
Publication statusPublished - Oct 1 2018

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diffusivity
Hydrogen
Iron
diffusion coefficient
iron
hydrogen
tuning
vibration
Lattice constants
Tuning
atoms
Atoms
energy

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

Cite this

First-Principles Study on Hydrogen Diffusivity in BCC, FCC, and HCP Iron. / Hirata, K.; Iikubo, S.; Koyama, Motomichi; Tsuzaki, Kaneaki; Ohtani, H.

In: Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, Vol. 49, No. 10, 01.10.2018, p. 5015-5022.

Research output: Contribution to journalArticle

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