Calculation of cohesion and changes in electronic structure due to impurity segregation at boundaries in iron
Journal Article
·
· Acta Materialia
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 phosphorus and sulfur 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.
- Research Organization:
- Arizona State Univ., Tempe, AZ (US)
- OSTI ID:
- 20005384
- Journal Information:
- Acta Materialia, Journal Name: Acta Materialia Journal Issue: 15-16 Vol. 47; ISSN 1359-6454; ISSN ACMAFD
- Country of Publication:
- United States
- Language:
- English
Similar Records
First principles determination of the effects of phosphorus and boron on iron grain boundary cohesion
Segregation-induced changes in grain boundary cohesion and embrittlement in binary alloys
Chemistry and bonding changes associated with the segregation of Bi to grain boundaries in Cu
Journal Article
·
Fri Jul 15 00:00:00 EDT 1994
· Science (Washington, D.C.); (United States)
·
OSTI ID:6770646
Segregation-induced changes in grain boundary cohesion and embrittlement in binary alloys
Journal Article
·
Wed Jun 03 00:00:00 EDT 2015
· Acta Materialia
·
OSTI ID:1548301
Chemistry and bonding changes associated with the segregation of Bi to grain boundaries in Cu
Journal Article
·
Sun Jan 04 23:00:00 EST 1998
· Acta Materialia
·
OSTI ID:616193