First principles determination of the effects of phosphorus and boron on iron grain boundary cohesion

Journal Article · Fri Jul 15 00:00:00 EDT 1994 · Science (Washington, D.C.); (United States)

DOI:https://doi.org/10.1126/science.265.5170.376· OSTI ID:6770646

Wu, R; Freeman, A J; Olson, G B ^[1]

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1. Northwestern Univ., Evanston, IL (United States)

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.

• OSTI ID: 6770646
• Journal Information: Science (Washington, D.C.); (United States), Journal Name: Science (Washington, D.C.); (United States) Vol. 265:5170; ISSN SCIEAS; ISSN 0036-8075
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102 -- Metals & Alloys-- Structure & Phase Studies
360103* -- Metals & Alloys-- Mechanical Properties
ADHESION
ALLOYS
BORON
COMPUTERIZED SIMULATION
ELECTRONIC STRUCTURE
ELEMENTS
EMBRITTLEMENT
GRAIN BOUNDARIES
IRON
IRON ALLOYS
IRON BASE ALLOYS
METALS
MICROSTRUCTURE
NONMETALS
PHOSPHORUS
SEMIMETALS
SIMULATION
STEELS
TRANSITION ELEMENTS