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Title: Inferring grain boundary structure–property relations from effective property measurements

Abstract

Grain boundaries strongly affect many materials properties in polycrystalline materials. Yet, very few structure–property models exist for grain boundaries, due in large part to the complicated and poorly understood way in which the properties of grain boundaries vary with their crystallographic structure. Here, we infer grain boundary structure–property correlations from measurements of the effective properties of a polycrystal. We refer to this method as grain boundary properties localization. We apply this technique to a simple model system of grain boundary diffusivity in a two-dimensional microstructure, and infer the properties of low- and high-angle grain boundaries from the effective diffusivity of the grain boundary network. The generalization and use of these methods could greatly reduce the computational and experimental effort required to establish structure–property correlations for grain boundaries. More broadly, the technique of properties localization could be used to infer the properties of many microstructural constituents in complex microstructures.

Authors:
ORCiD logo [1];  [2];  [1];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  2. Univ. of Alabama, Tuscaloosa, AL (United States)
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1557826
Grant/Contract Number:  
SC0008926
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Science
Additional Journal Information:
Journal Volume: 50; Journal Issue: 21; Journal ID: ISSN 0022-2461
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; Localization Problem; Effective Diffusivity; Percolation Threshold; Triple Junction; Effective Property

Citation Formats

Johnson, Oliver K., Li, Lin, Demkowicz, Michael J., and Schuh, Christopher A. Inferring grain boundary structure–property relations from effective property measurements. United States: N. p., 2015. Web. doi:10.1007/s10853-015-9241-4.
Johnson, Oliver K., Li, Lin, Demkowicz, Michael J., & Schuh, Christopher A. Inferring grain boundary structure–property relations from effective property measurements. United States. doi:10.1007/s10853-015-9241-4.
Johnson, Oliver K., Li, Lin, Demkowicz, Michael J., and Schuh, Christopher A. Tue . "Inferring grain boundary structure–property relations from effective property measurements". United States. doi:10.1007/s10853-015-9241-4. https://www.osti.gov/servlets/purl/1557826.
@article{osti_1557826,
title = {Inferring grain boundary structure–property relations from effective property measurements},
author = {Johnson, Oliver K. and Li, Lin and Demkowicz, Michael J. and Schuh, Christopher A.},
abstractNote = {Grain boundaries strongly affect many materials properties in polycrystalline materials. Yet, very few structure–property models exist for grain boundaries, due in large part to the complicated and poorly understood way in which the properties of grain boundaries vary with their crystallographic structure. Here, we infer grain boundary structure–property correlations from measurements of the effective properties of a polycrystal. We refer to this method as grain boundary properties localization. We apply this technique to a simple model system of grain boundary diffusivity in a two-dimensional microstructure, and infer the properties of low- and high-angle grain boundaries from the effective diffusivity of the grain boundary network. The generalization and use of these methods could greatly reduce the computational and experimental effort required to establish structure–property correlations for grain boundaries. More broadly, the technique of properties localization could be used to infer the properties of many microstructural constituents in complex microstructures.},
doi = {10.1007/s10853-015-9241-4},
journal = {Journal of Materials Science},
number = 21,
volume = 50,
place = {United States},
year = {2015},
month = {7}
}

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Works referenced in this record:

The dual role of coherent twin boundaries in hydrogen embrittlement
journal, February 2015

  • Seita, Matteo; Hanson, John P.; Gradečak, Silvija
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7164

On improving the corrosion and growth resistance of positive Pb-acid battery grids by grain boundary engineering
journal, March 1999


On the creep behaviour of grain boundary engineered nickel 1
journal, September 1997


Improving the weldability and service performance of nickel-and iron-based superalloys by grain boundary engineering
journal, December 1998

  • Lehockey, E. M.; Palumbo, G.; Lin, P.
  • Metallurgical and Materials Transactions A, Vol. 29, Issue 12
  • DOI: 10.1007/s11661-998-0214-y

Multiplicity of Grain Boundary Structures : Vacancies in Boundaries and Transformations of the Boundary Structure
journal, April 1985

  • Vitek, V.; Minonishi, Y.; Wang, G. -J.
  • Le Journal de Physique Colloques, Vol. 46, Issue C4
  • DOI: 10.1051/jphyscol:1985420

On the multiplicity of structures and grain boundaries
journal, February 1983


Bicrystal growth and characterization of copper twist grain boundaries
journal, January 2001


Dislocation sub-boundary arrays in oriented thin-film bicrystals of gold
journal, September 1969


Apparatus for producing ultraclean bicrystals by the molecular beam epitaxy growth and ultrahigh vacuum bonding of thin films
journal, October 1993

  • Amiri‐Hezaveh, A.; Balluffi, R. W.
  • Review of Scientific Instruments, Vol. 64, Issue 10
  • DOI: 10.1063/1.1144344

Synthesis of feldspar bicrystals by direct bonding
journal, November 2001

  • Heinemann, S.; Wirth, R.; Dresen, G.
  • Physics and Chemistry of Minerals, Vol. 28, Issue 10
  • DOI: 10.1007/s002690000142

Grain boundary and volume diffusion experiments in yttrium aluminium garnet bicrystals at 1,723 K: a miniaturized study
journal, March 2011

  • Marquardt, Katharina; Petrishcheva, Elena; Gardés, Emmanuel
  • Contributions to Mineralogy and Petrology, Vol. 162, Issue 4
  • DOI: 10.1007/s00410-011-0622-7

Wafer direct bonding: tailoring adhesion between brittle materials
journal, March 1999


Comparing grain boundary energies in face-centered cubic metals: Al, Au, Cu and Ni
journal, November 2010


Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy
journal, August 2009


Survey of computed grain boundary properties in face-centered cubic metals—II: Grain boundary mobility
journal, August 2009


Five-Parameter Grain Boundary Inclination Recovery with EBSD and Interaction Volume Models
journal, June 2014

  • Sorensen, Caroline; Basinger, John A.; Nowell, Matthew M.
  • Metallurgical and Materials Transactions A, Vol. 45, Issue 9
  • DOI: 10.1007/s11661-014-2345-7

Forward modeling method for microstructure reconstruction using x-ray diffraction microscopy: Single-crystal verification
journal, December 2006

  • Suter, R. M.; Hennessy, D.; Xiao, C.
  • Review of Scientific Instruments, Vol. 77, Issue 12
  • DOI: 10.1063/1.2400017

A new spectral framework for establishing localization relationships for elastic behavior of composites and their calibration to finite-element models
journal, June 2008


Calibration of elastic localization tensors to finite element models: Application to cubic polycrystals
journal, December 2007


Formulation and calibration of higher-order elastic localization relationships using the MKS approach
journal, June 2011


Microstructure sensitive design for performance optimization
journal, August 2010


Spectral representation of higher-order localization relationships for elastic behavior of polycrystalline cubic materials
journal, September 2008


Determination of single crystals' elastic constants from the measurement of ultrasonic velocity in the polycrystalline material
journal, December 1992


Measurement of single-crystal elastic constants by neutron diffraction from polycrystals
journal, August 1999


Determination of single-crystal elastic constants from a cubic polycrystalline aggregate
journal, December 1985


Diffusion on grain boundary networks: Percolation theory and effective medium approximations
journal, October 2006


Grain boundary energy anisotropy: a review
journal, September 2011


Measurement of grain‐boundary diffusion at low temperatures by the surface accumulation method. I. Method and analysis
journal, March 1979

  • Hwang, J. C. M.; Balluffi, R. W.
  • Journal of Applied Physics, Vol. 50, Issue 3
  • DOI: 10.1063/1.326168

Diffusion along [001] tilt boundaries in the Au/Ag system—I. Experimental results
journal, January 1993


The uncorrelated triple junction distribution function: Towards grain boundary network design
journal, May 2013


Computer simulation study of grain boundary and triple junction distributions in microstructures formed by multiple twinning
journal, June 1995


Triple junction and grain boundary character distributions in metallic materials
journal, August 1997


Modifications to the microstructural topology in f.c.c. materials through thermomechanical processing
journal, May 2000


Analysis of grain boundary networks and their evolution during grain boundary engineering
journal, February 2003


Characterization methods of grain boundary and triple junction distributions
journal, March 2004


Connectivity and percolation behaviour of grain boundary networks in three dimensions
journal, April 2005


Correlated grain-boundary distributions in two-dimensional networks
journal, June 2007

  • Mason, Jeremy K.; Schuh, Christopher A.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 63, Issue 4
  • DOI: 10.1107/S0108767307021782

A high-resolution serial sectioning specimen preparation technique for application to electron backscatter diffraction
journal, July 2001


3D Crystallographic and morphological analysis of coarse martensite: Combining EBSD and serial sectioning
journal, July 2006


Three-Dimensional Texture Analysis
journal, September 2005


Three-dimensional maps of grain boundaries and the stress state of individual grains in polycrystals and powders
journal, November 2001

  • Poulsen, H. F.; Nielsen, S. F.; Lauridsen, E. M.
  • Journal of Applied Crystallography, Vol. 34, Issue 6
  • DOI: 10.1107/S0021889801014273

Three-dimensional grain mapping by x-ray diffraction contrast tomography and the use of Friedel pairs in diffraction data analysis
journal, March 2009

  • Ludwig, W.; Reischig, P.; King, A.
  • Review of Scientific Instruments, Vol. 80, Issue 3
  • DOI: 10.1063/1.3100200

Non-destructive analysis of micro texture and grain boundary character from X-ray diffraction contrast tomography
journal, February 2010

  • King, A.; Herbig, M.; Ludwig, W.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 3-4
  • DOI: 10.1016/j.nimb.2009.07.020

Adaptive reconstruction method for three-dimensional orientation imaging
journal, March 2013


Percolation and Conduction
journal, October 1973


An equation for the conductivity of binary mixtures with anisotropic grain structures
journal, March 1987


Correlation-space description of the percolation transition in composite microstructures
journal, October 2007


Grain boundary energy function for fcc metals
journal, February 2014