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

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

*Corresponding author for this work

Research output: Contribution to journalArticle

22 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)1115-1118
Number of pages4
JournalPhysical review letters
Volume74
Issue number7
DOIs
StatePublished - Jan 1 1995

Fingerprint

solutes
grain boundaries
atoms
free energy
Monte Carlo method
profiles
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Rittner, J. D. ; Udler, D. ; Seidman, David N ; Oh, Y. / Atomic scale structural effects on solute-atom segregation at grain boundaries. In: Physical review letters. 1995 ; Vol. 74, No. 7. pp. 1115-1118.
@article{d98c28068a7e42319c9d4cf8350a1c0d,
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, {David N} and Y. Oh",
year = "1995",
month = "1",
day = "1",
doi = "10.1103/PhysRevLett.74.1115",
language = "English (US)",
volume = "74",
pages = "1115--1118",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "7",

}

Atomic scale structural effects on solute-atom segregation at grain boundaries. / Rittner, J. D.; Udler, D.; Seidman, David N; Oh, Y.

In: Physical review letters, Vol. 74, No. 7, 01.01.1995, p. 1115-1118.

Research output: Contribution to journalArticle

TY - JOUR

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

AU - Rittner, J. D.

AU - Udler, D.

AU - Seidman, David N

AU - Oh, Y.

PY - 1995/1/1

Y1 - 1995/1/1

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.

UR - http://www.scopus.com/inward/record.url?scp=0000069974&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000069974&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.74.1115

DO - 10.1103/PhysRevLett.74.1115

M3 - Article

VL - 74

SP - 1115

EP - 1118

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 7

ER -