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

✍ Scribed by Peter Rez; Jose R Alvarez

Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 222 KB
Volume: 47
Category: Article
ISSN: 1359-6454
DOI: 10.1016/s1359-6454(99)00267-0

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✦ Synopsis

AbstractÐIt 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 eects are quite localised, 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.

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