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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 409Grain Boundary Embrittlement of Fe Induced by P...

Grain Boundary Embrittlement of Fe Induced by P Segregation: First-Principles Tensile Tests

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Abstract:

The GB embrittlement mechanism of Fe enhanced by P segregation has been investigated by first-principles tensile tests because a P atom is a famous GB embrittler in Fe. The first-principles tensile tests have been performed on Fe with two P-segregated GBs, where P atoms are located at the different sites, and with a nonsegregated GB. The tensile strength and the strain to failure in the P-segregated GBs were lower than those in the nonsegegated GB. The first bond breaking occurred at the Fe-P bond owing to the covalent-like characteristics, although the charge densities were high at the Fe-P bonds even just before the bond breaking. This premature bond breaking of Fe-P was independent of the location of the P atom.

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THERMEC 2011 Supplement

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Periodical:

Advanced Materials Research (Volume 409)

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455-460

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.409.455

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Online since:

November 2011

Authors:

Motohiro Yuasa, Mamoru Mabuchi

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First-Principle Calculations, Grain Boundary Embrittlement, Grain Boundary Segregation, Iron

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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