Solute‐Atom Segregation at Symmetrical Twist Boundaries Studied by Monte Carlo Simulation

D. Udler*, David N Seidman

*Corresponding author for this work

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

Detailed Monte Carlo simulations are performed of solute‐atom segregation at (002) twist boundaries in the Au–Pt system at 850 K; the particular single‐phase bicrystal alloys studied are Pt–1 at% Au and Au–1 at% Pt. The emphasis in this paper is on studying the distribution of solute atoms at low‐angle boundaries. For the Pt–1 at% Au alloy the distribution of sites enhanced in the solute species Au is found to form a bipyramid based on the square cells of the orthogonal primary grain boundary screw dislocations. In the case of the Au–1 at% Pt alloy the solute species Pt is found to be depleted and it also forms a similar bipyramidal pattern. The Gibbsian interfacial excesses of Au and Pt are found to be positive and negative, respectively, for the Pt–1 at% Au and Au–1 at% Pt bicrystal alloys. The absolute values of these Gibbsian interfacial excesses both increase with increasing twist angle.

Original languageEnglish (US)
Pages (from-to)267-286
Number of pages20
Journalphysica status solidi (b)
Volume172
Issue number1
DOIs
StatePublished - Jan 1 1992

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Bicrystals
solutes
bicrystals
simulation
Screw dislocations
screw dislocations
Grain boundaries
grain boundaries
Atoms
Monte Carlo simulation
cells
atoms

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Solute‐Atom Segregation at Symmetrical Twist Boundaries Studied by Monte Carlo Simulation",
abstract = "Detailed Monte Carlo simulations are performed of solute‐atom segregation at (002) twist boundaries in the Au–Pt system at 850 K; the particular single‐phase bicrystal alloys studied are Pt–1 at{\%} Au and Au–1 at{\%} Pt. The emphasis in this paper is on studying the distribution of solute atoms at low‐angle boundaries. For the Pt–1 at{\%} Au alloy the distribution of sites enhanced in the solute species Au is found to form a bipyramid based on the square cells of the orthogonal primary grain boundary screw dislocations. In the case of the Au–1 at{\%} Pt alloy the solute species Pt is found to be depleted and it also forms a similar bipyramidal pattern. The Gibbsian interfacial excesses of Au and Pt are found to be positive and negative, respectively, for the Pt–1 at{\%} Au and Au–1 at{\%} Pt bicrystal alloys. The absolute values of these Gibbsian interfacial excesses both increase with increasing twist angle.",
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Solute‐Atom Segregation at Symmetrical Twist Boundaries Studied by Monte Carlo Simulation. / Udler, D.; Seidman, David N.

In: physica status solidi (b), Vol. 172, No. 1, 01.01.1992, p. 267-286.

Research output: Contribution to journalArticle

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