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Density functional calculations for small iron clusters with substitutional phosphorus

Nakazawa, Tetsuya; Igarashi, Takahiro  ; Tsuru, Tomohito   ; Kaji, Yoshiyuki  ; Jitsukawa, Shiro

It is well known that impurities in iron which segregate to grain boundaries can dramatically change physical and chemical properties. Phosphorous, which is one of impurities, segregates at grain boundaries under thermal or irradiation environments, and brings about the intergranual embrittlement. In this study, influences of phosphorus substitutions for binding energies and electronic structures of octahedral iron cluster are investigated computationally using density functional calculations in order to understand the nature of bonding between phosphorus and iron at grain boundaries. The values of binding energies of cluster are increasing with the phosphorous substitutions. The increases are due to Fe-P bond strengthened by the charge transfer from Fe atom to P atom. On the other hand the calculated bond orders give that Fe-Fe bonds are weakened. Thus, the embrittlement induced with the segregation of P due to irradiation is considered to be associated with weakened Fe-Fe bonds.

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Percentile:32.68

Category:Materials Science, Multidisciplinary

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