Abstract
The electronic structure, charge state, and hydrogen diffusion in icosahedral Ti-based alloys have been investigated by the methods based on the density-functional theory. The charge state of the hydrogen atom in Ti36Zr32Ni13 has been determined for different types of tetrahedral voids. The charge state of hydrogen atoms in Ti36Zr32Ni13, Ti36Hf32Ni13, and Ti48Zr8Fe18 is calculated for the ratio H/M = 1.7, where H is the number of hydrogen atoms and M is the number of metal atoms. It is established that hydrogen atoms in all objects studied are in an almost neutral state. The hydrogen diffusion coefficient is determined for Ti36Zr32Ni13.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
