Atomic scale simulations of solute-atom segregation at grain boundaries in binary FCC alloys

D. Udler*, David N Seidman

*Corresponding author for this work

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Monte Carlo simulations are performed of solute-atom segregation to low-angle (002) twist boundaries employing embedded atom method (EAM) potentials for single-phase binary alloys in the Au-Pt and Ni-Pt systems. The following is obtained: (1) the Gibbsian interfacial excess of solute atoms (Γsolute); (2) the angular dependence (θ) of Γsolute; (3) the temperature dependence of Γsolute for a Pt(Au) alloy; (4) solute-atom segregation profiles normal to the interface plane; and (5) the spatial distribution of solute atoms in (002) planes parallel to the interface. For Au(Pt) the atomic sites depleted in solute (Pt) are located in bipyramidal regions based on the square grid of primary grain boundary dislocations (PGBDs); whereas for the Pt(Au) system the same atomic sites are enhanced in solute (Au). For Pt(Ni) the atomic sites enhanced in solute (Ni) are arranged in hourglass-like structures centered on the PGBDs. In the Ni(Pt) system the atomic sites enhanced in solute (Pt) are located in bipyramidal regions based on the PGBDs.

Original languageEnglish (US)
Pages (from-to)189-208
Number of pages20
JournalMaterials Science Forum
Volume155-5
StatePublished - Dec 1 1994

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Binary alloys
solutes
Grain boundaries
grain boundaries
Atoms
Dislocations (crystals)
atoms
simulation
Spatial distribution
embedded atom method
binary alloys
spatial distribution
grids
Temperature
temperature dependence

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

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abstract = "Monte Carlo simulations are performed of solute-atom segregation to low-angle (002) twist boundaries employing embedded atom method (EAM) potentials for single-phase binary alloys in the Au-Pt and Ni-Pt systems. The following is obtained: (1) the Gibbsian interfacial excess of solute atoms (Γsolute); (2) the angular dependence (θ) of Γsolute; (3) the temperature dependence of Γsolute for a Pt(Au) alloy; (4) solute-atom segregation profiles normal to the interface plane; and (5) the spatial distribution of solute atoms in (002) planes parallel to the interface. For Au(Pt) the atomic sites depleted in solute (Pt) are located in bipyramidal regions based on the square grid of primary grain boundary dislocations (PGBDs); whereas for the Pt(Au) system the same atomic sites are enhanced in solute (Au). For Pt(Ni) the atomic sites enhanced in solute (Ni) are arranged in hourglass-like structures centered on the PGBDs. In the Ni(Pt) system the atomic sites enhanced in solute (Pt) are located in bipyramidal regions based on the PGBDs.",
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Atomic scale simulations of solute-atom segregation at grain boundaries in binary FCC alloys. / Udler, D.; Seidman, David N.

In: Materials Science Forum, Vol. 155-5, 01.12.1994, p. 189-208.

Research output: Contribution to journalArticle

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AB - Monte Carlo simulations are performed of solute-atom segregation to low-angle (002) twist boundaries employing embedded atom method (EAM) potentials for single-phase binary alloys in the Au-Pt and Ni-Pt systems. The following is obtained: (1) the Gibbsian interfacial excess of solute atoms (Γsolute); (2) the angular dependence (θ) of Γsolute; (3) the temperature dependence of Γsolute for a Pt(Au) alloy; (4) solute-atom segregation profiles normal to the interface plane; and (5) the spatial distribution of solute atoms in (002) planes parallel to the interface. For Au(Pt) the atomic sites depleted in solute (Pt) are located in bipyramidal regions based on the square grid of primary grain boundary dislocations (PGBDs); whereas for the Pt(Au) system the same atomic sites are enhanced in solute (Au). For Pt(Ni) the atomic sites enhanced in solute (Ni) are arranged in hourglass-like structures centered on the PGBDs. In the Ni(Pt) system the atomic sites enhanced in solute (Pt) are located in bipyramidal regions based on the PGBDs.

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