Journal
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
Volume 49A, Issue 10, Pages 5015-5022Publisher
SPRINGER
DOI: 10.1007/s11661-018-4815-9
Keywords
-
Funding
- Japan Science and Technology Agency (JST) under Industry-Academia Collaborative R&D Program Heterogeneous Structure Control: Towards Innovative Development of Metallic Structural Materials [20100113]
- JSPS KAKENHI [JP16H06365, JP17H04956]
Ask authors/readers for more resources
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. (C) The Minerals, Metals & Materials Society and ASM International 2018
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available