Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy-II; Discussion

Journal Article · Sat Nov 30 23:00:00 EST 1991 · Acta Metallurgica; (United States)

DOI:https://doi.org/10.1016/0956-7151(91)90052-3· OSTI ID:6987181

Seki, A; Seidman, D N; Oh, Y ^[1]; Foiles, S M ^[2]

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1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science
2. Sandia National Lab., Theoretical Div., Livermore, CA (United States)

This paper reports on a three dimensional plot of the density of Au atoms versus the position which coordinates for the (002) planes, immediately adjacent to the interface, for a [theta] = 5[degrees] [001] twist boundary, suggests the presence of a hill-and-valley structure in the Au segregation behavior at 850 K. The valleys correspond to the regions of good atomic fit between the regions of misfit; the hills correspond to the cores of the pairs of orthogonal primary grain boundary dislocations. A model for the Monte Carlo simulations is developed that leads to a linear expression for S[sub aver] containing a core segregation factor (S[sub core]). For this model S[sub core] a single Arrhenius plot and the Gibbs free binding energy of a Au atom to the cores of the primary grain boundary dislocations extracted; the binding enthalpy and entropy of segregation are 0.095 [plus minus]0.01 eV and K[sub B] (0.49 [plus minus] 0.19) respectively.

• Sponsoring Organization: NSF; National Science Foundation, Washington, DC (United States)
• OSTI ID: 6987181
• Journal Information: Acta Metallurgica; (United States), Journal Name: Acta Metallurgica; (United States) Vol. 39:12; ISSN 0001-6160; ISSN AMETAR
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360103 -- Metals & Alloys-- Mechanical Properties
360104 -- Metals & Alloys-- Physical Properties
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALLOYS
ATOM TRANSPORT
CALCULATION METHODS
COMPUTERIZED SIMULATION
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DENSITY
DISLOCATIONS
ELECTRONIC STRUCTURE
ENTHALPY
ENTROPY
GOLD ALLOYS
GRAIN BOUNDARIES
LINE DEFECTS
MICROSTRUCTURE
MONTE CARLO METHOD
NEUTRAL-PARTICLE TRANSPORT
PHYSICAL PROPERTIES
PLATINUM ALLOYS
PLATINUM METAL ALLOYS
RADIATION TRANSPORT
SIMULATION
THERMODYNAMIC PROPERTIES
THREE-DIMENSIONAL CALCULATIONS