Monte Carlo simulations of segregation at [001] twist in a Pt(Au) alloy-1; Results

Journal Article · Sun Dec 01 00:00:00 EST 1991 · Acta Metallurgica; (United States)

DOI:https://doi.org/10.1016/0956-7151(91)90051-2· OSTI ID:6907181

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 Monte Carlo simulations utilizing embedded atom method (EAM) potentials which are used to study segregation of Au atoms-T = 850 to 1900 K - to [001] twist boundaries in a Pt-1.0 at.% Au bicrystal containing [approx] 5000 atoms. The twist angle ([theta]) ranges from 0 to 45[degrees]. The average segregation factor (S[sub aver]), defined as a ratio of the Au concentration in the two (002) planes which adjoin the interface over the bulk value, increases linearly as [theta]increases to [approx]35[degrees]; S[sub aver] is [approx](1.2-3/5). No evidence is found for a systematic relationship between S[sub aver] and the [Sigma]value. The relationship between S[sub aver] and [theta]is a result of the Au atoms segregating primarily substitutionally to the cores of pairs of orthogonal primary grain boundary dislocations (Part II).

• Sponsoring Organization: National Science Foundation (NSF); National Science Foundation, Washington, DC (United States)
• OSTI ID: 6907181
• Journal Information: Acta Metallurgica; (United States), Vol. 39:12; ISSN 0001-6160
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
74 ATOMIC AND MOLECULAR PHYSICS
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
GOLD ALLOYS
COMPUTERIZED SIMULATION
DISLOCATIONS
GRAIN BOUNDARIES
PLATINUM ALLOYS
ATOM TRANSPORT
CALCULATION METHODS
ELECTRONIC STRUCTURE
INTERFACES
MONTE CARLO METHOD
ALLOYS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
LINE DEFECTS
MICROSTRUCTURE
NEUTRAL-PARTICLE TRANSPORT
PLATINUM METAL ALLOYS
RADIATION TRANSPORT
SIMULATION
360102* - Metals & Alloys- Structure & Phase Studies
360103 - Metals & Alloys- Mechanical Properties
664100 - Theory of Electronic Structure of Atoms & Molecules- (1992-)
990200 - Mathematics & Computers