Journal
APPLIED PHYSICS LETTERS
Volume 95, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3271184
Keywords
density functional theory; diffusion; grain boundaries; hafnium compounds; segregation; vacancies (crystal)
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Funding
- EPSRC [EP/F067496, GR/S80080/01]
- EPSRC [EP/F067496/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [GR/S80080/01, EP/F067496/1] Funding Source: researchfish
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The diffusion and segregation of oxygen vacancies near a grain boundary in m-HfO2 is investigated by first principles calculations. We find that both neutral and positive vacancies segregate to the grain boundary. Positive vacancies, which are mobile in the bulk with activation energies for diffusion similar to 0.7 eV, have enhanced mobility parallel to the boundary plane but once at the boundary face high barriers to climb out.
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