Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy-I. Results

A. Seki*, David N Seidman, Y. Oh, S. M. Foiles

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

Monte Carlo simulations utilizing embedded atom method (EAM) potentials are used to study segregation of Au atoms-T = 850 to 1900K-to [001] twist boundaries in a Pt-1.0 at.% Au bicrystal containing ≈5000 atoms. The twist angle (θ) ranges from 0 to 45°. The average segregation factor (Saver), defined as a ratio of the Au concentration in the two (002) planes which adjoin the interface over the bulk value, increase linearly as θ increases to ≈35°; Saver decreases exponentially as T increases at each value of θ; the range of Saver is ≈(1.2-3.5). No evidence is found for a systematic relationship between Saver and the Σ value. The relationship between Saver and θ is a result of the Au atoms segregating primarily substitutionally to the cores of pairs of orthogonal primary grain boundary dislocations (Part II).

Original languageEnglish (US)
Pages (from-to)3167-3177
Number of pages11
JournalActa Metallurgica Et Materialia
Volume39
Issue number12
DOIs
StatePublished - Jan 1 1991

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Atoms
Bicrystals
Dislocations (crystals)
Grain boundaries
Monte Carlo simulation

ASJC Scopus subject areas

  • Engineering(all)

Cite this

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title = "Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy-I. Results",
abstract = "Monte Carlo simulations utilizing embedded atom method (EAM) potentials are used to study segregation of Au atoms-T = 850 to 1900K-to [001] twist boundaries in a Pt-1.0 at.{\%} Au bicrystal containing ≈5000 atoms. The twist angle (θ) ranges from 0 to 45°. The average segregation factor (Saver), defined as a ratio of the Au concentration in the two (002) planes which adjoin the interface over the bulk value, increase linearly as θ increases to ≈35°; Saver decreases exponentially as T increases at each value of θ; the range of Saver is ≈(1.2-3.5). No evidence is found for a systematic relationship between Saver and the Σ value. The relationship between Saver and θ is a result of the Au atoms segregating primarily substitutionally to the cores of pairs of orthogonal primary grain boundary dislocations (Part II).",
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Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy-I. Results. / Seki, A.; Seidman, David N; Oh, Y.; Foiles, S. M.

In: Acta Metallurgica Et Materialia, Vol. 39, No. 12, 01.01.1991, p. 3167-3177.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy-I. Results

AU - Seki, A.

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AU - Foiles, S. M.

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