Calculation of cohesion and changes in electronic structure due to impurity segregation at boundaries in iron

Peter Rez, Jose R. Alvarez

Research output: Contribution to journalConference articlepeer-review

18 Scopus citations

Abstract

It is well known that impurities in iron which segregate to grain boundaries can dramatically change physical properties. Carbon and boron tend to increase ductility while phosphorous and sulphur lead to embrittlement. Cohesion at boundaries in iron can be understood by studying changes in the iron d states responsible for bonding. Since the effects are quite localized, relatively small systems can be used to model the electronic structure. Both FLAPW and LKKR calculations show that the average energy of the d band is lower for B and C impurities and higher for P and S impurities. These results are consistent with the macroscopic changes in cohesion.

Original languageEnglish (US)
Pages (from-to)4069-4075
Number of pages7
JournalActa Materialia
Volume47
Issue number15
DOIs
StatePublished - Nov 1999
EventProceedings of the 1998 ACTA Materiala Workshop on 'Materials Science and Mechanics of Interfaces' - La Jolla, CA, USA
Duration: Oct 25 1998Oct 30 1998

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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