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

D. Udler; D. N. Seidman

doi:10.4028/www.scientific.net/msf.155-156.189

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

D. Udler^*, D. N. Seidman

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Conference article › peer-review

8 Scopus citations

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 (Γ_solute); (2) the angular dependence (θ) of Γ_solute; (3) the temperature dependence of Γ_solute 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 language	English (US)
Pages (from-to)	189-208
Number of pages	20
Journal	Materials Science Forum
Volume	155-5
DOIs	https://doi.org/10.4028/www.scientific.net/msf.155-156.189
State	Published - 1994
Event	Proceedings of the International Meeting on Reactive Phase Formation at Interfaces and Diffusion Processes - Aussois, Fr Duration: May 21 1993 → May 28 1993

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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title = "Atomic scale simulations of solute-atom segregation at grain boundaries in binary FCC alloys",

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.",

author = "D. Udler and Seidman, {D. N.}",

note = "Copyright: Copyright 2020 Elsevier B.V., All rights reserved.; Proceedings of the International Meeting on Reactive Phase Formation at Interfaces and Diffusion Processes ; Conference date: 21-05-1993 Through 28-05-1993",

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N2 - 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.

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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