Nature of phosphorus embrittlement of the Fe3[11̄0](111) grain boundary

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

Research output: Contribution to journalArticle

62 Citations (Scopus)

Abstract

Thermodynamic, electronic, and magnetic properties of the P/Fe3[11̄0](111) grain boundary and the P/Fe(111) free surface are compared using the full potential linearized augmented plane-wave method. The calculated segregation-energy difference of 0.8 eV is consistent with the embrittling effect of P according to the Rice-Wang thermodynamic model. The clean Fe3[11̄0](111) boundary is found to undergo an ω phase transition which results in an antiferromagnetic coupling within the core of the grain boundary. Structural relaxations in the grain boundary alter the P segregation energy by ∼2.0 eV and are found to play an important role in defining the correct sign and value of the segregation energy difference controlling embrittlement. The P/Fe chemical interaction is found to be " embeddedlike" electrostatic rather than covalent in both environments. Long-range effects of P impurities are found for the Fe magnetization which reduce the embrittling potency of P.

Original languageEnglish
Pages (from-to)75-81
Number of pages7
JournalPhysical Review B
Volume50
Issue number1
DOIs
Publication statusPublished - 1994

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embrittlement
Embrittlement
Phosphorus
phosphorus
Grain boundaries
grain boundaries
Structural relaxation
rice
Electronic properties
energy
Electrostatics
Magnetization
Magnetic properties
plane waves
Thermodynamic properties
thermodynamic properties
Phase transitions
Thermodynamics
Impurities
electrostatics

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Nature of phosphorus embrittlement of the Fe3[11̄0](111) grain boundary. / Wu, Ruqian; Freeman, Arthur J; Olson, G. B.

In: Physical Review B, Vol. 50, No. 1, 1994, p. 75-81.

Research output: Contribution to journalArticle

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