An atomistic study of tilt grain boundaries with substitutional impurities

Journal Article · Mon Nov 01 04:00:00 EST 1982 · Acta Metall.; (United States)

DOI:https://doi.org/10.1016/0001-6160(82)90105-5· OSTI ID:5962992

Sutton, A P; Vitek, V

An atomistic study of symmetrical (001) tilt boundaries in f.c.c. metals with a non-equilibrium distribution of substitutional impurities in the boundaries has been carried out. The atomic interactions described in the previous paper have been used. They consist of empirically constructed pair potentials and density dependent terms. The density dependent contribution to the total energy is relaxed together with the central force contribution, which produces an overall volume change of the block. Bismuth and silver as solute atoms in copper, and silver as a solute in gold have been studied. Bismuth atoms cause larger distortion and expansion of the host copper boundaries than does silver. E /SUB s/ for the former is governed principally by the size effect while this can only partially explain the variation of E /SUB s/ for silver atoms at the various sites of the boundaries in copper. Segregation is energetically favorable for silver atoms at all sites considered in the boundaries in gold. It is shown that while there must be implicit dependences of E /SUB s/ on the physical and chemical parameters of the solvent, solute and corresponding alloy, the value of E /SUB s/ is dominated in any specific case by the strong effect of the local atomic environment. This leads to a strong selectivity of segregation sites. Possible implications study for understanding of the propensity for segregation, effects of impurities on faceting and embrittlement are discussed.

• Research Organization: Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104
• DOE Contract Number: AC02-79ER10429
• OSTI ID: 5962992
• Journal Information: Acta Metall.; (United States), Journal Name: Acta Metall.; (United States) Vol. 30:11; ISSN AMETA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
ALLOYS
BINDING ENERGY
BISMUTH
COPPER
CRYSTAL STRUCTURE
DEFORMATION
DISPERSIONS
ELEMENTS
ENERGY
EXPANSION
GOLD
GRAIN BOUNDARIES
GRAIN ORIENTATION
IMPURITIES
INTERATOMIC FORCES
METALS
MICROSTRUCTURE
MIXTURES
ORIENTATION
PAIRING ENERGY
RELAXATION
SEGREGATION
SILVER
SOLUTIONS
STRESS RELAXATION
TRANSITION ELEMENTS