Effects of segregation on grain-boundary cohesion: A density-functional cluster model of boron and sulfur in nickel
Journal Article
·
· Phys. Rev. Lett.; (United States)
Impurity-dopant effects on grain-boundary cohesion have been studied in a first-principles local spin-density atomic-cluster model of octahedral hole sites in nickel. Rigorous calculations of the total energy and gradient forces on the host atoms show that boron (an enhancer of cohesion) increases the maximum sustainable restoring force in the cluster, and sulfur (an embrittler) decreases the value of this force, consistent with observed segregation behaviors of these atoms.
- Research Organization:
- Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 7047984
- Journal Information:
- Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 58:3; ISSN PRLTA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360103 -- Metals & Alloys-- Mechanical Properties
ALLOYS
BINDING ENERGY
BORON
BORON ADDITIONS
BORON ALLOYS
CRYSTAL DEFECTS
CRYSTAL DOPING
CRYSTAL STRUCTURE
DATA
ELEMENTS
ENERGY
ENERGY SYSTEMS
FUNCTIONALS
FUNCTIONS
GRAIN BOUNDARIES
INFORMATION
INTERSTITIALS
MECHANICAL PROPERTIES
METALS
MICROSTRUCTURE
NICKEL
NONMETALS
NUMERICAL DATA
POINT DEFECTS
SEGREGATION
SEMIMETALS
SULFUR
SULFUR ADDITIONS
THEORETICAL DATA
TOTAL ENERGY SYSTEMS
TRANSITION ELEMENTS
VARIATIONS
360102* -- Metals & Alloys-- Structure & Phase Studies
360103 -- Metals & Alloys-- Mechanical Properties
ALLOYS
BINDING ENERGY
BORON
BORON ADDITIONS
BORON ALLOYS
CRYSTAL DEFECTS
CRYSTAL DOPING
CRYSTAL STRUCTURE
DATA
ELEMENTS
ENERGY
ENERGY SYSTEMS
FUNCTIONALS
FUNCTIONS
GRAIN BOUNDARIES
INFORMATION
INTERSTITIALS
MECHANICAL PROPERTIES
METALS
MICROSTRUCTURE
NICKEL
NONMETALS
NUMERICAL DATA
POINT DEFECTS
SEGREGATION
SEMIMETALS
SULFUR
SULFUR ADDITIONS
THEORETICAL DATA
TOTAL ENERGY SYSTEMS
TRANSITION ELEMENTS
VARIATIONS