Solute-atom segregation/structure relations at high-angle (002) twist boundaries in dilute Ni-Pt alloys

D. Udler*, David N Seidman

*Corresponding author for this work

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Monte Carlo simulations, utilizing embedded atom method (EAM) potentials, are employed to investigate in detail solute-atom segregation behavior at high-angle symmetrical (002) twist boundaries, at T=850 K, in Pt-3 at.% Ni and Ni-3 at.% Pt alloys. Solute enhancement in those alloys occurs on both sides of the phase diagram, although it is considerably higher on the Ni-rich side. The distributions of solute concentrations within the first and the second planes are very inhomogeneous, with the sites highly enhanced in solute being in the minority. The remaining sites exhibit little or no enhancement. The highest level of solute concentrations at individual sites continues to increase with the value of the rotations angle, θ, until saturation occurs at about the Σ=5 misorientation. The large differences in concentrations between different types of sites suggest the possibility of an ordered grain-boundary phase. The correlation between the structure and solute species concentrations in most cases follows the trends observed for low-angle boundaries: Pt as a solute prefers the structural units of the perfect crystal type, while Ni as a solute tends to segregate at the filler units associated with the cores of the primary grain boundary dislocations. A strong correlation is observed between the position of a site in the first or second (002) plane and the plane of the interface. Rigid-body translations are detected for two boundaries on the Pt-rich side of the phase diagram. Roughening and possible structural multiplicity occur in the Σ=5 boundary on the Ni-rich side. The same boundary on the Pt-rich side of the phase diagram exhibits a considerable amount of structural and chemical disorder.

Original languageEnglish (US)
Pages (from-to)41-73
Number of pages33
JournalInterface Science
Volume3
Issue number1
DOIs
StatePublished - Mar 1 1995

Fingerprint

Phase diagrams
solutes
Atoms
Grain boundaries
atoms
Dislocations (crystals)
Fillers
phase diagrams
Crystals
grain boundaries
embedded atom method
augmentation
minorities
rigid structures
fillers
misalignment
disorders
saturation
trends
crystals

Keywords

  • Monte Carlo simulations
  • grain boundaries
  • nickel-platinum alloys
  • solute-atom concentration

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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title = "Solute-atom segregation/structure relations at high-angle (002) twist boundaries in dilute Ni-Pt alloys",
abstract = "Monte Carlo simulations, utilizing embedded atom method (EAM) potentials, are employed to investigate in detail solute-atom segregation behavior at high-angle symmetrical (002) twist boundaries, at T=850 K, in Pt-3 at.{\%} Ni and Ni-3 at.{\%} Pt alloys. Solute enhancement in those alloys occurs on both sides of the phase diagram, although it is considerably higher on the Ni-rich side. The distributions of solute concentrations within the first and the second planes are very inhomogeneous, with the sites highly enhanced in solute being in the minority. The remaining sites exhibit little or no enhancement. The highest level of solute concentrations at individual sites continues to increase with the value of the rotations angle, θ, until saturation occurs at about the Σ=5 misorientation. The large differences in concentrations between different types of sites suggest the possibility of an ordered grain-boundary phase. The correlation between the structure and solute species concentrations in most cases follows the trends observed for low-angle boundaries: Pt as a solute prefers the structural units of the perfect crystal type, while Ni as a solute tends to segregate at the filler units associated with the cores of the primary grain boundary dislocations. A strong correlation is observed between the position of a site in the first or second (002) plane and the plane of the interface. Rigid-body translations are detected for two boundaries on the Pt-rich side of the phase diagram. Roughening and possible structural multiplicity occur in the Σ=5 boundary on the Ni-rich side. The same boundary on the Pt-rich side of the phase diagram exhibits a considerable amount of structural and chemical disorder.",
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Solute-atom segregation/structure relations at high-angle (002) twist boundaries in dilute Ni-Pt alloys. / Udler, D.; Seidman, David N.

In: Interface Science, Vol. 3, No. 1, 01.03.1995, p. 41-73.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Solute-atom segregation/structure relations at high-angle (002) twist boundaries in dilute Ni-Pt alloys

AU - Udler, D.

AU - Seidman, David N

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N2 - Monte Carlo simulations, utilizing embedded atom method (EAM) potentials, are employed to investigate in detail solute-atom segregation behavior at high-angle symmetrical (002) twist boundaries, at T=850 K, in Pt-3 at.% Ni and Ni-3 at.% Pt alloys. Solute enhancement in those alloys occurs on both sides of the phase diagram, although it is considerably higher on the Ni-rich side. The distributions of solute concentrations within the first and the second planes are very inhomogeneous, with the sites highly enhanced in solute being in the minority. The remaining sites exhibit little or no enhancement. The highest level of solute concentrations at individual sites continues to increase with the value of the rotations angle, θ, until saturation occurs at about the Σ=5 misorientation. The large differences in concentrations between different types of sites suggest the possibility of an ordered grain-boundary phase. The correlation between the structure and solute species concentrations in most cases follows the trends observed for low-angle boundaries: Pt as a solute prefers the structural units of the perfect crystal type, while Ni as a solute tends to segregate at the filler units associated with the cores of the primary grain boundary dislocations. A strong correlation is observed between the position of a site in the first or second (002) plane and the plane of the interface. Rigid-body translations are detected for two boundaries on the Pt-rich side of the phase diagram. Roughening and possible structural multiplicity occur in the Σ=5 boundary on the Ni-rich side. The same boundary on the Pt-rich side of the phase diagram exhibits a considerable amount of structural and chemical disorder.

AB - Monte Carlo simulations, utilizing embedded atom method (EAM) potentials, are employed to investigate in detail solute-atom segregation behavior at high-angle symmetrical (002) twist boundaries, at T=850 K, in Pt-3 at.% Ni and Ni-3 at.% Pt alloys. Solute enhancement in those alloys occurs on both sides of the phase diagram, although it is considerably higher on the Ni-rich side. The distributions of solute concentrations within the first and the second planes are very inhomogeneous, with the sites highly enhanced in solute being in the minority. The remaining sites exhibit little or no enhancement. The highest level of solute concentrations at individual sites continues to increase with the value of the rotations angle, θ, until saturation occurs at about the Σ=5 misorientation. The large differences in concentrations between different types of sites suggest the possibility of an ordered grain-boundary phase. The correlation between the structure and solute species concentrations in most cases follows the trends observed for low-angle boundaries: Pt as a solute prefers the structural units of the perfect crystal type, while Ni as a solute tends to segregate at the filler units associated with the cores of the primary grain boundary dislocations. A strong correlation is observed between the position of a site in the first or second (002) plane and the plane of the interface. Rigid-body translations are detected for two boundaries on the Pt-rich side of the phase diagram. Roughening and possible structural multiplicity occur in the Σ=5 boundary on the Ni-rich side. The same boundary on the Pt-rich side of the phase diagram exhibits a considerable amount of structural and chemical disorder.

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