First-principles study of hydrogen storage and diffusion in B2 FeTi alloy.
- Resource Type
- Article
- Authors
- Nong, Zhi-Sheng; Zhu, Jing-Chuan; Yang, Xia-Wei; Cao, Yong; Lai, Zhong-Hong; Liu, Yong
- Source
- Computational Materials Science. Jan2014, Vol. 81, p517-523. 7p.
- Subject
- *HYDROGEN storage
*DIFFUSION
*IRON alloys
*HYDROGEN atom
*HYDRIDES
*ANISOTROPY
*SHEAR (Mechanics)
*COMPRESSION loads
- Language
- ISSN
- 0927-0256
Highlights: [•] Hydrogen atom exists in octahedron with the frame of four Ti atoms and two Fe atoms. [•] FeTi and its hydrides all display small anisotropy in shear and compression. [•] Next nearest neighbor diffusion of H between octahedron interstices is the most likely diffusion mechanism. [•] Hydrogen diffusion is more difficult to occur in B2 FeTi alloy than that in β-Ti. [Copyright &y& Elsevier]