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Grain boundary relaxation and reconstruction: effect on local magnetic moment
We present a detailed numerical study on structure and local magnetic properties of 〈100〉 symmetric tilt grain boundaries in bcc-iron. Particular attention is paid to connection between type of grain boundary relaxation and local magnetic properties. Results from first principles calculation showe...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2016
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/156550 |
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| Summary: | We present a detailed numerical study on structure and local magnetic properties of 〈100〉 symmetric tilt grain
boundaries in bcc-iron. Particular attention is paid to connection between type of grain boundary relaxation and
local magnetic properties. Results from first principles calculation showed that grain boundary reconstruction
leads to non-uniform distribution of local magnetic moments in grain boundary plane. This is in contrast with
the result obtained in grain boundary plane, where simple relaxation is observed. Well optimized atomic configurations in the vicinity of the interface were achieved by simulated annealing optimization technique improved
by combination with genetic algorithm. |
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