Effects of P and B adsorbates on the Fe(111) surface

Ruqian Wu, Arthur J Freeman, G. B. Olson

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

To gain insights into the segregation energy differences between grain boundaries and free surfaces which drive impurity embrittlement of boundaries, the effects of P and B adsorbates on the Fe(111) surface have been determined using the all-electron full-potential linearized augmented-plane-wave total-energy method. The calculated nearest P(B)-Fe distance in P(B)/Fe(111) is 2.14(1.82). Both P and B affect the surface relaxation of the Fe(111) substrate strongly. In contrast to the P-Fe bonding, there is no evident charge transfer from B to Fe. The dangling B pz bonding toward the vacuum side suggests that B is more stable in the grain boundary environment. Although the adsorption energy for B is slightly smaller compared to that for P (7.1 versus 7.6 eV), B enhances while P weakens the cohesion of Fe grain boundaries since B has a much larger binding energy (1.4 eV) in the grain boundary than does P.

Original languageEnglish
Pages (from-to)6855-6858
Number of pages4
JournalPhysical Review B
Volume47
Issue number11
DOIs
Publication statusPublished - 1993

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Adsorbates
Grain boundaries
grain boundaries
Surface relaxation
embrittlement
energy methods
cohesion
Embrittlement
Binding energy
Charge transfer
plane waves
binding energy
charge transfer
Vacuum
Impurities
Adsorption
impurities
vacuum
adsorption
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Effects of P and B adsorbates on the Fe(111) surface. / Wu, Ruqian; Freeman, Arthur J; Olson, G. B.

In: Physical Review B, Vol. 47, No. 11, 1993, p. 6855-6858.

Research output: Contribution to journalArticle

Wu, Ruqian ; Freeman, Arthur J ; Olson, G. B. / Effects of P and B adsorbates on the Fe(111) surface. In: Physical Review B. 1993 ; Vol. 47, No. 11. pp. 6855-6858.
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