Hydrogen sorption in titanium alloys with a symmetric {Sigma}5(310) tilt grain boundary and a (310) surface
- Tomsk State University (Russian Federation)
- Russian Academy of Sciences, Institute of Strength Physics and Material Science, Siberian Branch (Russian Federation)
- University of Stuttgart, Institute of Materials Testing, Materials Science and Strength of Materials (Germany)
The hydrogen sorption in intermetallic B2 TiM (M = Ni, Co, Pd) with a symmetric {Sigma}5(310) tilt grain boundary and a (310) surface is studied by density functional theory methods. The effect of hydrogen on the electronic characteristics of the alloys is analyzed as a function of a sorption position at the interfaces. The hydrogen sorption energy is shown to depend on the local environment of hydrogen; on the whole, hydrogen at the interfaces prefers titanium-rich positions. The hydrogen sorption energy in metal-rich positions decreases when the d shell of the second alloy component is filled with electrons. The grain-boundary energy, the surface energy, and the hydrogen segregation energies to the interfaces are calculated. Hydrogen sorption in titanium alloys is shown to decrease Griffith work and to favor brittle fracture along tilt grain boundaries.
- OSTI ID:
- 22069343
- Journal Information:
- Journal of Experimental and Theoretical Physics, Vol. 115, Issue 3; Other Information: Copyright (c) 2012 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
- Country of Publication:
- United States
- Language:
- English
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