Atomic scale structural effects on solute-atom segregation at grain boundaries

J. D. Rittner; D. Udler; D. N. Seidman; Y. Oh

doi:10.1103/PhysRevLett.74.1115

Atomic scale structural effects on solute-atom segregation at grain boundaries

J. D. Rittner^*, D. Udler, D. N. Seidman, Y. Oh

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

Abstract

The connections between grain boundary (GB) structure and segregation are elucidated for a=5(310) tilt GB, for a Pt-1 at.% Au alloy, at 850 K. The binding free energy of segregation at specific sites in the |C| and |C′| structures is calculated using the overlapping distributions Monte Carlo method and indirectly via Monte Carlo simulations. The segregation free energy profiles for the |C| and |C′| structures are very different. The adsorptive capacity for solute of the |C| and |C′| tilt GB structures are compared to the same quantity for a=5(002) twist GB between 850 and 1650 K.

Original language	English (US)
Pages (from-to)	1115-1118
Number of pages	4
Journal	Physical review letters
Volume	74
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevLett.74.1115
State	Published - 1995

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General Physics and Astronomy

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10.1103/PhysRevLett.74.1115

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title = "Atomic scale structural effects on solute-atom segregation at grain boundaries",

abstract = "The connections between grain boundary (GB) structure and segregation are elucidated for a=5(310) tilt GB, for a Pt-1 at.% Au alloy, at 850 K. The binding free energy of segregation at specific sites in the |C| and |C′| structures is calculated using the overlapping distributions Monte Carlo method and indirectly via Monte Carlo simulations. The segregation free energy profiles for the |C| and |C′| structures are very different. The adsorptive capacity for solute of the |C| and |C′| tilt GB structures are compared to the same quantity for a=5(002) twist GB between 850 and 1650 K.",

author = "Rittner, {J. D.} and D. Udler and Seidman, {D. N.} and Y. Oh",

year = "1995",

doi = "10.1103/PhysRevLett.74.1115",

language = "English (US)",

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T1 - Atomic scale structural effects on solute-atom segregation at grain boundaries

AU - Rittner, J. D.

AU - Udler, D.

AU - Seidman, D. N.

AU - Oh, Y.

PY - 1995

Y1 - 1995

N2 - The connections between grain boundary (GB) structure and segregation are elucidated for a=5(310) tilt GB, for a Pt-1 at.% Au alloy, at 850 K. The binding free energy of segregation at specific sites in the |C| and |C′| structures is calculated using the overlapping distributions Monte Carlo method and indirectly via Monte Carlo simulations. The segregation free energy profiles for the |C| and |C′| structures are very different. The adsorptive capacity for solute of the |C| and |C′| tilt GB structures are compared to the same quantity for a=5(002) twist GB between 850 and 1650 K.

AB - The connections between grain boundary (GB) structure and segregation are elucidated for a=5(310) tilt GB, for a Pt-1 at.% Au alloy, at 850 K. The binding free energy of segregation at specific sites in the |C| and |C′| structures is calculated using the overlapping distributions Monte Carlo method and indirectly via Monte Carlo simulations. The segregation free energy profiles for the |C| and |C′| structures are very different. The adsorptive capacity for solute of the |C| and |C′| tilt GB structures are compared to the same quantity for a=5(002) twist GB between 850 and 1650 K.

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JF - Physical review letters

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Atomic scale structural effects on solute-atom segregation at grain boundaries

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