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Title: Solute-atom segregation at symmetric twist and tilt boundaries in binary metallic alloys on an atomic-scale

Abstract

Monte Carlo and overlapping distributions Monte Carlo (ODMC) techniques are employed to simulate grain boundary (GB) segregation in a number of single-phase binary metallic alloys - the Au-Pt, Cu-Ni, Ni-Pd, and Ni-Pt systems. For a series of symmetric [001] twist and [001] tilt boundaries, with coincident site lattice (CSL) structures, we demonstrate that the Gibbsian interfacial excess of solute is a systematic function of the misorientation angle. We also explore in detail whether the GB solid solution behavior is ideal or nonideal by comparing the results of Monte Carlo and ODMC simulations. The range of binding free energies of specific atomic sites at GBs for solute atoms is also studied. The simulational results obtained demonstrate that the thermodynamic and statistical thermodynamic models commonly used to explain GB segregation are too simple to account for the microscopic segregation patterns observed, and that it is extremely difficult, if not impossible, to extract the observed microscopic information employing macroscopic models. 45 refs., 14 figs., 1 tab.

Authors:
; ;  [1]
  1. Northwestern Univ., Evanston, IL (United States)
Publication Date:
OSTI Identifier:
460052
Resource Type:
Journal Article
Journal Name:
Interface Science
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1-2; Other Information: PBD: 1996
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; COPPER ALLOYS; INTERFACES; SEGREGATION; GOLD ALLOYS; NICKEL ALLOYS; GRAIN BOUNDARIES; BINARY ALLOY SYSTEMS; MONTE CARLO METHOD; SOLUTES; ATOMS; SIMULATION; PLATINUM ALLOYS; PALLADIUM ALLOYS; FREE ENERGY; SOLID SOLUTIONS; NUMERICAL DATA

Citation Formats

Rittner, J D, Udler, D, and Seidman, D N. Solute-atom segregation at symmetric twist and tilt boundaries in binary metallic alloys on an atomic-scale. United States: N. p., 1996. Web.
Rittner, J D, Udler, D, & Seidman, D N. Solute-atom segregation at symmetric twist and tilt boundaries in binary metallic alloys on an atomic-scale. United States.
Rittner, J D, Udler, D, and Seidman, D N. Tue . "Solute-atom segregation at symmetric twist and tilt boundaries in binary metallic alloys on an atomic-scale". United States.
@article{osti_460052,
title = {Solute-atom segregation at symmetric twist and tilt boundaries in binary metallic alloys on an atomic-scale},
author = {Rittner, J D and Udler, D and Seidman, D N},
abstractNote = {Monte Carlo and overlapping distributions Monte Carlo (ODMC) techniques are employed to simulate grain boundary (GB) segregation in a number of single-phase binary metallic alloys - the Au-Pt, Cu-Ni, Ni-Pd, and Ni-Pt systems. For a series of symmetric [001] twist and [001] tilt boundaries, with coincident site lattice (CSL) structures, we demonstrate that the Gibbsian interfacial excess of solute is a systematic function of the misorientation angle. We also explore in detail whether the GB solid solution behavior is ideal or nonideal by comparing the results of Monte Carlo and ODMC simulations. The range of binding free energies of specific atomic sites at GBs for solute atoms is also studied. The simulational results obtained demonstrate that the thermodynamic and statistical thermodynamic models commonly used to explain GB segregation are too simple to account for the microscopic segregation patterns observed, and that it is extremely difficult, if not impossible, to extract the observed microscopic information employing macroscopic models. 45 refs., 14 figs., 1 tab.},
doi = {},
url = {https://www.osti.gov/biblio/460052}, journal = {Interface Science},
number = 1-2,
volume = 4,
place = {United States},
year = {1996},
month = {12}
}