First principles study of point defect effects on iodine diffusion in zirconium
The formation energies, diffusion barriers, and vibration frequencies of complex iodine defects in zirconium are calculated with first principles calculations and nudged elastic band method. The effective diffusion rates of these complex defects are evaluated in the temperature range from 300 K to 2...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2018-08-01
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| Series: | Nuclear Materials and Energy |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179118300413 |