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Title: Review of the synergies between computational modeling and experimental characterization of materials across length scales

Abstract

With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanics community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. In conclusion this manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.

Authors:
 [1];  [2];  [3];  [3]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  3. Univ. Paris-Saclay, Chatenay Malabry (France)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories, Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1236487
Report Number(s):
SAND-2015-10307J
Journal ID: ISSN 0022-2461; PII: 9551
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Science
Additional Journal Information:
Journal Volume: 51; Journal Issue: 3; Journal ID: ISSN 0022-2461
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; coupling experiments and modeling; multiscale modeling; integrated computational materials engineering (ICME); 3-D microstructure characterization; characterization methods

Citation Formats

Dingreville, Rémi, Karnesky, Richard A., Puel, Guillaume, and Schmitt, Jean -Hubert. Review of the synergies between computational modeling and experimental characterization of materials across length scales. United States: N. p., 2015. Web. doi:10.1007/s10853-015-9551-6.
Dingreville, Rémi, Karnesky, Richard A., Puel, Guillaume, & Schmitt, Jean -Hubert. Review of the synergies between computational modeling and experimental characterization of materials across length scales. United States. doi:10.1007/s10853-015-9551-6.
Dingreville, Rémi, Karnesky, Richard A., Puel, Guillaume, and Schmitt, Jean -Hubert. Mon . "Review of the synergies between computational modeling and experimental characterization of materials across length scales". United States. doi:10.1007/s10853-015-9551-6. https://www.osti.gov/servlets/purl/1236487.
@article{osti_1236487,
title = {Review of the synergies between computational modeling and experimental characterization of materials across length scales},
author = {Dingreville, Rémi and Karnesky, Richard A. and Puel, Guillaume and Schmitt, Jean -Hubert},
abstractNote = {With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanics community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. In conclusion this manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.},
doi = {10.1007/s10853-015-9551-6},
journal = {Journal of Materials Science},
number = 3,
volume = 51,
place = {United States},
year = {2015},
month = {11}
}

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Cited by: 9 works
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Works referenced in this record:

X-ray microdiffraction and strain gradient crystal plasticity studies of geometrically necessary dislocations near a Ni bicrystal grain boundary
journal, May 2009


Three-Dimensional Atom-Probe Tomography: Advances and Applications
journal, August 2007


Molecular Momentum Transport at Fluid-Solid Interfaces in MEMS/NEMS: A Review
journal, October 2009

  • Cao, Bing-Yang; Sun, Jun; Chen, Min
  • International Journal of Molecular Sciences, Vol. 10, Issue 11
  • DOI: 10.3390/ijms10114638

Three-Dimensional and Multilayer Nanostructures Formed by Nanotransfer Printing
journal, September 2003

  • Zaumseil, Jana; Meitl, Matthew A.; Hsu, Julia W. P.
  • Nano Letters, Vol. 3, Issue 9, p. 1223-1227
  • DOI: 10.1021/nl0344007

Hierarchical nanostructured conducting polymer hydrogel with high electrochemical activity
journal, May 2012

  • Pan, L.; Yu, G.; Zhai, D.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 24
  • DOI: 10.1073/pnas.1202636109

A review on 3D micro-additive manufacturing technologies
journal, November 2012

  • Vaezi, Mohammad; Seitz, Hermann; Yang, Shoufeng
  • The International Journal of Advanced Manufacturing Technology, Vol. 67, Issue 5-8
  • DOI: 10.1007/s00170-012-4605-2

In situ TEM observations of fast grain-boundary motion in stressed nanocrystalline aluminum films
journal, August 2008


Three-Dimensional Characterization of Microstructure by Electron Back-Scatter Diffraction
journal, August 2007


DREAM.3D: A Digital Representation Environment for the Analysis of Microstructure in 3D
journal, April 2014

  • Groeber, Michael A.; Jackson, Michael A.
  • Integrating Materials and Manufacturing Innovation, Vol. 3, Issue 1
  • DOI: 10.1186/2193-9772-3-5

Scaling, dimensional analysis, and indentation measurements
journal, August 2004

  • Cheng, Yang-Tse; Cheng, Che-Min
  • Materials Science and Engineering: R: Reports, Vol. 44, Issue 4-5
  • DOI: 10.1016/j.mser.2004.05.001

Intermittent dislocation flow in viscoplastic deformation
journal, April 2001

  • Miguel, M. -Carmen; Vespignani, Alessandro; Zapperi, Stefano
  • Nature, Vol. 410, Issue 6829
  • DOI: 10.1038/35070524

Dislocation Avalanches, Strain Bursts, and the Problem of Plastic Forming at the Micrometer Scale
journal, October 2007


Bending Crystals: Emergence of Fractal Dislocation Structures
journal, September 2010


Computational microstructure characterization and reconstruction for stochastic multiscale material design
journal, January 2013


Grain detection from 2d and 3d EBSD data—Specification of the MTEX algorithm
journal, December 2011


Partitioning Sparse Matrices with Eigenvectors of Graphs
journal, July 1990

  • Pothen, Alex; Simon, Horst D.; Liou, Kang-Pu
  • SIAM Journal on Matrix Analysis and Applications, Vol. 11, Issue 3
  • DOI: 10.1137/0611030

A Fast and High Quality Multilevel Scheme for Partitioning Irregular Graphs
journal, January 1998


Balanced Model Reduction via the Proper Orthogonal Decomposition
journal, November 2002

  • Willcox, K.; Peraire, J.
  • AIAA Journal, Vol. 40, Issue 11
  • DOI: 10.2514/2.1570

Challenges in Multiscale Modeling of Polymer Dynamics
journal, June 2013


Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
journal, May 2008


Multiscale modeling of emergent materials: biological and soft matter
journal, January 2009

  • Murtola, Teemu; Bunker, Alex; Vattulainen, Ilpo
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 12
  • DOI: 10.1039/b818051b

On the current role of atom probe tomography in materials characterization and materials science
journal, October 2013

  • Marquis, Emmanuelle A.; Bachhav, Mukesh; Chen, Yimeng
  • Current Opinion in Solid State and Materials Science, Vol. 17, Issue 5
  • DOI: 10.1016/j.cossms.2013.09.003

Corrigendum to “On the current role of atom probe tomography in materials characterization and materials science” [Current Opinion Solid State Mater. Sci. 17/5 (2014) 217–223]
journal, April 2015

  • Marquis, Emmanuelle A.; Bachhav, Mukesh; Chen, Yimeng
  • Current Opinion in Solid State and Materials Science, Vol. 19, Issue 2
  • DOI: 10.1016/j.cossms.2014.09.004

Atomic-scale analysis of the segregation and precipitation mechanisms in a severely deformed Al–Mg alloy
journal, June 2014


Far-field high-energy diffraction microscopy: a tool for intergranular orientation and strain analysis
journal, July 2011

  • Bernier, J. V.; Barton, N. R.; Lienert, U.
  • The Journal of Strain Analysis for Engineering Design, Vol. 46, Issue 7
  • DOI: 10.1177/0309324711405761

Advances in X-ray diffraction contrast tomography: flexibility in the setup geometry and application to multiphase materials
journal, March 2013

  • Reischig, Péter; King, Andrew; Nervo, Laura
  • Journal of Applied Crystallography, Vol. 46, Issue 2
  • DOI: 10.1107/S0021889813002604

Quantitative X-ray tomography
journal, December 2013


New opportunities for quantitative tracking of polycrystal responses in three dimensions
journal, August 2015

  • Schuren, Jay C.; Shade, Paul A.; Bernier, Joel V.
  • Current Opinion in Solid State and Materials Science, Vol. 19, Issue 4
  • DOI: 10.1016/j.cossms.2014.11.003

Ultrafast Three-Dimensional Imaging of Lattice Dynamics in Individual Gold Nanocrystals
journal, May 2013


Femtosecond Visualization of Lattice Dynamics in Shock-Compressed Matter
journal, October 2013


Atomistic processes of dislocation generation and plastic deformation during nanoindentation
journal, February 2011


Quantitative in situ nanoindentation in an electron microscope
journal, September 2001

  • Minor, A. M.; Morris, J. W.; Stach, E. A.
  • Applied Physics Letters, Vol. 79, Issue 11
  • DOI: 10.1063/1.1400768

Quantitative In Situ Mechanical Testing in Electron Microscopes
journal, May 2010


In situ nanocompression testing of irradiated copper
journal, June 2011

  • Kiener, D.; Hosemann, P.; Maloy, S. A.
  • Nature Materials, Vol. 10, Issue 8
  • DOI: 10.1038/nmat3055

Effects of solute Mg on grain boundary and dislocation dynamics during nanoindentation of Al–Mg thin films
journal, December 2004


Indentation across size scales and disciplines: Recent developments in experimentation and modeling
journal, July 2007


In situ nanoindentation study on plasticity and work hardening in aluminium with incoherent twin boundaries
journal, September 2014

  • Bufford, D.; Liu, Y.; Wang, J.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5864

Experimental characterization of the local strain field in a heterogeneous elastoplastic material
journal, November 1994


Coupling between experimental measurements and polycrystal finite element calculations for micromechanical study of metallic materials
journal, September 2007


Integrated experimental–simulation analysis of stress and strain partitioning in multiphase alloys
journal, December 2014


High resolution mapping of strain localization near twin boundaries in a nickel-based superalloy
journal, October 2015


Orientation imaging: The emergence of a new microscopy
journal, April 1993

  • Adams, Brent L.; Wright, Stuart I.; Kunze, Karsten
  • Metallurgical Transactions A, Vol. 24, Issue 4
  • DOI: 10.1007/BF02656503

On the widths of orientation gradient zones adjacent to grain boundaries
journal, August 2009


Effect of grain size on slip activity in pure magnesium polycrystals
journal, February 2015


EBSD as a tool to identify and quantify bainite and ferrite in low-alloyed Al-TRIP steels
journal, June 2008


Orientation gradients and geometrically necessary dislocations in ultrafine grained dual-phase steels studied by 2D and 3D EBSD
journal, April 2010

  • Calcagnotto, Marion; Ponge, Dirk; Demir, Eralp
  • Materials Science and Engineering: A, Vol. 527, Issue 10-11
  • DOI: 10.1016/j.msea.2010.01.004

High-resolution electron backscatter diffraction: An emerging tool for studying local deformation
journal, February 2010

  • Wilkinson, A. J.; Clarke, E. E.; Britton, T. B.
  • The Journal of Strain Analysis for Engineering Design, Vol. 45, Issue 5
  • DOI: 10.1243/03093247JSA587

Estimations of bulk geometrically necessary dislocation density using high resolution EBSD
journal, October 2013


Disclination densities from EBSD orientation mapping
journal, January 2013


Statistical analyses of deformation twinning in magnesium
journal, May 2010


New developments of computer-aided crystallographic analysis in transmission electron microscopy
journal, February 2000


Automated crystal orientation and phase mapping in TEM
journal, December 2014


Estimation of dislocation density from precession electron diffraction data using the Nye tensor
journal, June 2015


Quantitative measurement of displacement and strain fields from HREM micrographs
journal, August 1998


Dynamic scattering theory for dark-field electron holography of 3D strain fields
journal, January 2014


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


3D microstructural characterization of nickel superalloys via serial-sectioning using a dual beam FIB-SEM
journal, July 2006


3D visualization of dislocation arrangement using scanning electron microscope serial sectioning method
journal, May 2015


Advances in synchrotron radiation microtomography
journal, July 2006


Measuring the stress field around an evolving crack in tensile deformed Mg AZ31 using three-dimensional X-ray diffraction
journal, May 2012


Fatigue and Damage in Structural Materials Studied by X-Ray Tomography
journal, August 2012


An introduction to three-dimensional X-ray diffraction microscopy
journal, October 2012


Understanding local deformation in metallic polycrystals using high energy X-rays and finite elements
journal, October 2014


Polycrystal Plasticity: Comparison Between Grain - Scale Observations of Deformation and Simulations
journal, March 2014


In-situ observation of bulk 3D grain evolution during plastic deformation in polycrystalline Cu
journal, April 2015


Impact of material processing and deformation on cell morphology and mechanical behavior of polyurethane and nickel foams
journal, October 2012


Recent developments in dynamic transmission electron microscopy
journal, February 2012

  • Browning, N. D.; Bonds, M. A.; Campbell, G. H.
  • Current Opinion in Solid State and Materials Science, Vol. 16, Issue 1, p. 23-30
  • DOI: 10.1016/j.cossms.2011.07.001

4D Electron Microscopy: Principles and Applications
journal, August 2012

  • Flannigan, David J.; Zewail, Ahmed H.
  • Accounts of Chemical Research, Vol. 45, Issue 10
  • DOI: 10.1021/ar3001684

Towards ultimate temporal and spatial resolutions with ultrafast single-electron diffraction
journal, June 2014


First Data from a Commercial Local Electrode Atom Probe (LEAP)
journal, June 2004

  • Kelly, Thomas F.; Gribb, Tye T.; Olson, Jesse D.
  • Microscopy and Microanalysis, Vol. 10, Issue 3
  • DOI: 10.1017/S1431927604040565

Atom probe tomography
journal, March 2007

  • Kelly, Thomas F.; Miller, Michael K.
  • Review of Scientific Instruments, Vol. 78, Issue 3
  • DOI: 10.1063/1.2709758

The future of atom probe tomography
journal, April 2012


Approaches for ultrafast imaging of transient materials processes in the transmission electron microscope
journal, November 2012


Materials Data Science: Current Status and Future Outlook
journal, July 2015


On the self-consistent modeling of elastic-plastic behavior of polycrystals
journal, July 1997


A self-consistent approach for modelling texture development of two-phase polycrystals: Application to titanium alloys
journal, September 1997


Impact of the grain size distribution on the yield stress of heterogeneous materials
journal, January 2007


Some elements of microstructural mechanics
journal, May 2003


Computing mechanical response variability of polycrystalline microstructures through dimensionality reduction techniques
journal, September 2010


Microstructure reconstructions from 2-point statistics using phase-recovery algorithms
journal, March 2008


Descriptor-based methodology for statistical characterization and 3D reconstruction of microstructural materials
journal, April 2014


Statistical construction of 3-D microstructures from 2-D exemplars collected on oblique sections
journal, January 2016


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


Calculation of grain boundary normals directly from 3D microstructure images
journal, March 2015

  • Lieberman, E. J.; Rollett, A. D.; Lebensohn, R. A.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 3
  • DOI: 10.1088/0965-0393/23/3/035005

Stochastic upscaling in solid mechanics: An excercise in machine learning
journal, September 2007


Uncertainty quantification in computational stochastic multiscale analysis of nonlinear elastic materials
journal, February 2013

  • Clément, A.; Soize, C.; Yvonnet, J.
  • Computer Methods in Applied Mechanics and Engineering, Vol. 254
  • DOI: 10.1016/j.cma.2012.10.016

Nested stochastic simulation algorithms for chemical kinetic systems with multiple time scales
journal, January 2007

  • E., Weinan; Liu, Di; Vanden-Eijnden, Eric
  • Journal of Computational Physics, Vol. 221, Issue 1
  • DOI: 10.1016/j.jcp.2006.06.019

Materials issues in microelectromechanical devices: science, engineering, manufacturability and reliability
journal, November 2003


The Properties of Ferroelectric Films at Small Dimensions
journal, August 2000


Micro- and nanoscale tensile testing of materials
journal, March 2009


Micro-architectured materials: past, present and future
journal, March 2010

  • Fleck, N. A.; Deshpande, V. S.; Ashby, M. F.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 466, Issue 2121
  • DOI: 10.1098/rspa.2010.0215

Designing architectured materials
journal, January 2013


Steel-Based Composites: Driving Forces and Classifications
journal, June 2010


Open-cellular copper structures fabricated by additive manufacturing using electron beam melting
journal, June 2011

  • Ramirez, D. A.; Murr, L. E.; Li, S. J.
  • Materials Science and Engineering: A, Vol. 528, Issue 16-17
  • DOI: 10.1016/j.msea.2011.03.053

Effect of the build orientation on the mechanical properties and fracture modes of SLM Ti–6Al–4V
journal, October 2014


A multiscale approach for the deformation mechanism in pearlite microstructure: Atomistic study of the role of the heterointerface on ductility
journal, March 2014

  • Shimokawa, Tomotsugu; Oguro, Takuma; Tanaka, Masaki
  • Materials Science and Engineering: A, Vol. 598
  • DOI: 10.1016/j.msea.2013.12.100

Quantifying the early stages of plasticity through nanoscale experiments and simulations
journal, March 2003


Mapping deformation in small-scale testing
journal, October 2014


Diffraction contrast STEM of dislocations: Imaging and simulations
journal, August 2011


Atomistic origin of microstrain broadening in diffraction data of nanocrystalline solids
journal, March 2009


Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
journal, September 2013


Molecular dynamics simulations of shock-compressed single-crystal silicon
journal, February 2014


Structural Reconstruction of the Graphene Monovacancy
journal, April 2013

  • Robertson, Alex W.; Montanari, Barbara; He, Kuang
  • ACS Nano, Vol. 7, Issue 5
  • DOI: 10.1021/nn401113r

Concurrent design of hierarchical materials and structures
journal, April 2008


Verification, validation, and predictive capability in computational engineering and physics
journal, September 2004

  • Oberkampf, William L.; Trucano, Timothy G.; Hirsch, Charles
  • Applied Mechanics Reviews, Vol. 57, Issue 5
  • DOI: 10.1115/1.1767847

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Microstructure-based fatigue modeling of cast A356-T6 alloy
journal, January 2003


Microstructure and mechanical behavior of porous sintered steels
journal, January 2005


Finite element modelling of the actual structure of cellular materials determined by X-ray tomography
journal, February 2005


Atom probe tomography spatial reconstruction: Status and directions
journal, October 2013

  • Larson, D. J.; Gault, B.; Geiser, B. P.
  • Current Opinion in Solid State and Materials Science, Vol. 17, Issue 5
  • DOI: 10.1016/j.cossms.2013.09.002

Comparison between dislocation dynamics model predictions and experiments in precipitation-strengthened Al–Li–Sc alloys
journal, October 2014


Atomically resolved tomography to directly inform simulations for structure–property relationships
journal, November 2014

  • Moody, Michael P.; Ceguerra, Anna V.; Breen, Andrew J.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms6501

Sample Dimensions Influence Strength and Crystal Plasticity
journal, August 2004


Production bias due to clustering of point defects in irradiation-induced cascades
journal, April 1992


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    journal, March 2017

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    • DOI: 10.1002/wcms.1304

    Alloy design for aircraft engines
    journal, July 2016