Effect of impurities on structural, cohesive and magnetic properties of grain boundaries in α-Fe
作者： E Wachowicz , A Kiejna
DOI: 10.1088/0965-0393/19/2/025001
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摘要: The effects of several metalloid (B), metalloid-like (C, P) and nonmetallic impurities (N, O S) on structure, energetics mechanical properties ?3(1?1?1) ?5(2?1?0) grain boundaries (GBs) in ferromagnetic ?-Fe have been studied from first principles. For two different concentrations positions impurity atoms, the variations GB analysed. Most enhance relaxation interplanar spacing pure grains. Interstitial at both GBs are shown to increase separation grains while substitutional ones general either do not alter or decrease grains' separation. It is that ?5 for all atoms considered boundary layer energetically favoured independently interstitial site, whereas enrichment ?3 sites as well a P C. We found that, most cases, act embrittlers. B, C strengthen cohesion, B lower GB. All impurities, except weaken GBs. magnetic moments very small cases align antiparallel neighbouring Fe atoms.
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