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On the electronic basis of the phosphorus intergranular embrittlement of iron

Published online by Cambridge University Press:  31 January 2011

Ruqian Wu ,
A.J. Freeman  and
G.B. Olson
Ruqian Wu
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208-3112
A.J. Freeman
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208-3112
G.B. Olson
Affiliation:
Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208-3112
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Abstract

Using the all-electron full potential linearized augmented plane wave (FLAPW) total energy method, the influence of P impurity atoms on the cohesion of the Fe Σ3[1$\overline 1$10](111) grain boundary is studied through direct comparison of phosphorus/iron interactions in the grain boundary and free surface environments. The calculated nearest P–Fe distance in P/Fe(111) is 2.14 Å—amounting to a 5% contraction compared to that (2.26 Å) measured for the Fe3P compound and assumed for the P–Fe grain boundary. The polar-covalent P–Fe chemical bonding, which is a strong function of the P–Fe interatomic distance, is thus stronger on the Fe(111) surface, while P reduces the spin polarization of the surrounding Fe atoms more efficiently in the grain boundary environment. These effects are examined in terms of the relative segregation energies affecting the work of boundary fracture.

Type
Articles
Information
Journal of Materials Research , Volume 7 , Issue 9 , September 1992 , pp. 2403 - 2411
Copyright
Copyright © Materials Research Society 1992

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