Effects of carbon on Fe-grain-boundary cohesion: First-principles determination

Ruqian Wu, Arthur J Freeman

Research output: Contribution to journalArticle

127 Citations (Scopus)

Abstract

The cohesive properties of the C/FeΣ3(111) grain boundary are investigated by means of the direct determination of the difference in binding energies of C in grain-boundary and free-surface environments. The atomic force approach based on the full-potential linearized augmented plane-wave method is used to optimize the atomic structure for the clean and C-segregated grain-boundary and free-surface systems. The ω phase structure obtained in a previous grain-boundary cluster calculation is found to be only a metastable state that is 0.72 eV/cell (0.81 J/(Formula presented)) higher in energy than the distorted bcc ground state. The calculated binding-energy difference (i.e., Δ(Formula presented)-Δ(Formula presented)) is -0.61 eV/adatom, which is a theoretical demonstration that C is a cohesion enhancer in the Fe grain boundary. Comparisons with earlier results obtained for B, S, and P show that the number of hybridized p electrons and the resulting spatial anisotropy of bonding with the surrounding Fe atoms is the key factor determining the relative embrittling or cohesion enhancing behavior of a metalloid impurity.

Original languageEnglish
Pages (from-to)7504-7509
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number11
DOIs
Publication statusPublished - Jan 1 1996

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cohesion
Grain boundaries
Carbon
grain boundaries
carbon
Binding energy
binding energy
Metalloids
Crystal atomic structure
Adatoms
metalloids
Phase structure
atomic structure
metastable state
Ground state
adatoms
plane waves
Anisotropy
Demonstrations
Impurities

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Effects of carbon on Fe-grain-boundary cohesion : First-principles determination. / Wu, Ruqian; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 53, No. 11, 01.01.1996, p. 7504-7509.

Research output: Contribution to journalArticle

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