Calculations of dislocation mobility using nudged elastic band method and first principles DFT calculations
Abstract We present a new technique which makes it possible to determine mobility properties of dislocations with first principles accuracy without having to apply corrections for the influence of boundary conditions. The Nudged Elastic Band method is used together with periodic boundary conditions...
| Published in: | Philosophical Magazine |
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| Language: | English |
| Published: |
Taylor & Francis
2010
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| Online Access: | http://hdl.handle.net/2262/47527 https://doi.org/10.1080/14786430701767402 |