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Science 15 July 1994:
Vol. 265. no. 5170, pp. 376 - 380
DOI: 10.1126/science.265.5170.376
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Articles

First Principles Determination of the Effects of Phosphorus and Boron on Iron Grain Boundary Cohesion

Ruqian Wu 1, A. J. Freeman 1, and G. B. Olson 2

1 Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208, USA.
2 Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA.

Toward an electronic level understanding of intergranular embrittlement and its control in steels, the effects of phosphorus and boron impurities on the energy and electronic properties of both an iron grain boundary and its corresponding intergranular fracture surface are investigated by the local density full potential augmented plane wave method. When structural relaxations are taken into account, the calculated energy difference of phosphorus in the two environments is consistent with its measured embrittlement potency. In contrast to the nonhybridized interaction of iron and phosphorus, iron-boron hybridization permits covalent bonding normal to the boundary contributing to cohesion enhancement. Insights into bonding behavior offer the potential for new directions in alloy composition for improvement of grain boundary-sensitive properties.

Submitted on February 8, 1994
Accepted on May 20, 1994


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Grain Boundary Decohesion by Impurity Segregation in a Nickel-Sulfur System.
M. Yamaguchi, M. Shiga, and H. Kaburaki (2005)
Science 307, 393-397
   Abstract »    Full Text »    PDF »
Computational Metallurgy.
M. Eberhart (1994)
Science 265, 332-333
   PDF »


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Science. ISSN 0036-8075 (print), 1095-9203 (online)