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 showed...

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Autori principali: E. Vitkovská, P. Ballo
Natura: Artigo
Lingua:Inglês
Pubblicazione: Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine 2016-12-01
Serie:Condensed Matter Physics
Soggetti:
iron
grain boundary
relaxation
reconstruction
magnetic moment
optimization
Accesso online:http://dx.doi.org/10.5488/CMP.19.43603
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