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First-principles study of hydrogen behavior near W/WC interfaces.
- Source :
-
Journal of Applied Physics . 3/21/2020, Vol. 127 Issue 11, p1-12. 12p. 4 Diagrams, 3 Charts, 9 Graphs. - Publication Year :
- 2020
-
Abstract
- Hydrogen (H) solution, migration, and binding to vacancies near the tungsten/tungsten carbide (W/WC) interfaces based on hcp WC or bcc W (W/WCb and Wb/WC) have been studied by first-principles simulations to provide insights into the effect of C on H behavior in W exposed to C deposition in fusion reactors. The H behavior near the W/WC interfaces is related to the tensile or compressive strain due to the lattice match and interfacial effects. Near the W/WCb interface, the H solution energy in hcp WC increases approaching the interface, while it decreases from the W side to the interface. The configuration change of the W slab significantly decreases the H solution energy but has only a modest effect on the H migration energy barrier in comparison with the values in bcc W. The interface enhances the H binding to vacancies in WC layers. Both the interface and configuration adjustment of the W slab reduce the H binding to vacancies on the W side of the interface. Near the Wb/WC interface, H solution energies in both WC and W slabs weakly decrease approaching the interface. The configuration change of the WC slab significantly increases the H solution energy and binding energy to vacancies but decreases the H migration energy barrier in comparison with the values in hcp WC. The H energetics near the W/WC interfaces indicate the likelihood of H localization and diffusion in the W side of the interface, rather than diffusing through the interface into WC layers. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 127
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 142370248
- Full Text :
- https://doi.org/10.1063/1.5141761