Data-driven analysis of neutron diffraction line profiles: application to plastically deformed Ta

Tallman, Aaron E.; Pokharel, Reeju; Bamney, Darshan; Spearot, Douglas E.; Clausen, Bjorn; Lebensohn, Ricardo A.; Brown, Donald; Capolungo, Laurent

doi:10.1038/s41598-022-08816-7

Title: Data-driven analysis of neutron diffraction line profiles: application to plastically deformed Ta

Journal Article · 03 April 2022 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-022-08816-7 · OSTI ID:1860980

Tallman, Aaron E.; Pokharel, Reeju; Bamney, Darshan; Spearot, Douglas E.; Clausen, Bjorn; Lebensohn, Ricardo A.; Brown, Donald; Capolungo, Laurent

Abstract Non-destructive evaluation of plastically deformed metals, particularly diffraction line profile analysis (DLPA), is valuable both to estimate dislocation densities and arrangements and to validate microstructure-aware constitutive models. To date, the interpretation of whole line diffraction profiles relies on the use of semi-analytical models such as the extended convolutional multiple whole profile (eCMWP) method. This study introduces and validates two data-driven DLPA models to extract dislocation densities from experimentally gathered whole line diffraction profiles. Using two distinct virtual diffraction models accounting for both strain and instrument induced broadening, a database of virtual diffraction whole line profiles of Ta single crystals is generated using discrete dislocation dynamics. The databases are mined to create Gaussian process regression-based surrogate models, allowing dislocation densities to be extracted from experimental profiles. The method is validated against 11 experimentally gathered whole line diffraction profiles from plastically deformed Ta polycrystals. The newly proposed model predicts dislocation densities consistent with estimates from eCMWP. Advantageously, this data driven LPA model can distinguish broadening originating from the instrument and from the dislocation content even at low dislocation densities. Finally, the data-driven model is used to explore the effect of heterogeneous dislocation densities in microstructures containing grains, which may lead to more accurate data-driven predictions of dislocation density in plastically deformed polycrystals.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: US Army Research Office (ARO); USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1860980

Report Number(s):: LA-UR-20-24735; 5628; PII: 8816

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 12; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (67)

The Effect of Dislocation Contrast on X-Ray Line Profiles in Untextured Polycrystals Ungár, T.; Tichy, G. physica status solidi (a), Vol. 171, Issue 2 https://doi.org/10.1002/(SICI)1521-396X(199902)171:2<425::AID-PSSA425>3.0.CO;2-W	journal	February 1999
The determination of density and distribution of dislocations in deformed single crystals from broadened X-ray diffraction profiles Wilkens, M. Physica Status Solidi (a), Vol. 2, Issue 2 https://doi.org/10.1002/pssa.19700020224	journal	June 1970
X-Ray and Neutron Diffraction in Nonideal Crystals Krivoglaz, Mikhail A.; Baryakhtar, V. G.; Ivanov, M. A. Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-642-74291-0	book	January 1996
X-ray diffraction line profile analysis for defect study in Zr-2.5% Nb material Kapoor, K.; Lahiri, D.; Rao, S. V. R. Bulletin of Materials Science, Vol. 27, Issue 1 https://doi.org/10.1007/BF02708487	journal	February 2004
Microstructural characterization of ultrafine-grain interstitial-free steel by X-ray diffraction line profile analysis Sarkar, Apu; Bhowmik, Ayan; Suwas, Satyam Applied Physics A, Vol. 94, Issue 4 https://doi.org/10.1007/s00339-008-4870-y	journal	September 2008
SMARTS - a spectrometer for strain measurement in engineering materials Bourke, M. A. M.; Dunand, D. C.; Ustundag, E. Applied Physics A: Materials Science & Processing, Vol. 74, Issue 0 https://doi.org/10.1007/s003390201747	journal	December 2002
In Situ Neutron Diffraction Measurements During Annealing of Deformed Beryllium With Differing Initial Textures Brown, Donald W.; Clausen, B.; Sisneros, T. A. Metallurgical and Materials Transactions A, Vol. 44, Issue 13 https://doi.org/10.1007/s11661-013-1932-3	journal	August 2013
From Modeling of Plasticity in Single-Crystal Superalloys to High-Resolution X-rays Three-Crystal Diffractometer Peaks Simulation Jacques, Alain Metallurgical and Materials Transactions A, Vol. 47, Issue 12 https://doi.org/10.1007/s11661-016-3793-z	journal	October 2016
Three-stage hardening in tantalum single crystals Mitchell, T. E.; Spitzig, W. A. Acta Metallurgica, Vol. 13, Issue 11 https://doi.org/10.1016/0001-6160(65)90054-4	journal	November 1965
Dislocation arrangements in tantalum single crystals deformed in tension at 373°K Spitzig, W. A.; Mitchell, T. E. Acta Metallurgica, Vol. 14, Issue 10 https://doi.org/10.1016/0001-6160(66)90248-3	journal	October 1966
X-ray studies of deformed metals Warren, B. E. Progress in Metal Physics, Vol. 8 https://doi.org/10.1016/0502-8205(59)90015-2	journal	January 1959
Theory of plastic deformation: - properties of low energy dislocation structures Kuhlmann-Wilsdorf, D. Materials Science and Engineering: A, Vol. 113 https://doi.org/10.1016/0921-5093(89)90290-6	journal	July 1989
A numerical method for computing the overall response of nonlinear composites with complex microstructure Moulinec, H.; Suquet, P. Computer Methods in Applied Mechanics and Engineering, Vol. 157, Issue 1-2 https://doi.org/10.1016/S0045-7825(97)00218-1	journal	April 1998
Dislocation densities, arrangements and character from X-ray diffraction experiments Ungár, T. Materials Science and Engineering: A, Vol. 309-310 https://doi.org/10.1016/S0921-5093(00)01685-3	journal	July 2001
X-ray diffraction line profile analysis of iron ball milled powders Vives, S.; Gaffet, E.; Meunier, C. Materials Science and Engineering: A, Vol. 366, Issue 2 https://doi.org/10.1016/S0921-5093(03)00572-0	journal	February 2004
Dislocations and grain size in ball-milled iron powder Révész, Á.; Ungár, T.; Borbély, A. Nanostructured Materials, Vol. 7, Issue 7 https://doi.org/10.1016/S0965-9773(96)00048-7	journal	September 1996
The evolution of non-basal dislocations as a function of deformation temperature in pure magnesium determined by X-ray diffraction Máthis, K.; Nyilas, K.; Axt, A. Acta Materialia, Vol. 52, Issue 10 https://doi.org/10.1016/j.actamat.2004.02.034	journal	June 2004
Deformation characteristics of rolled zirconium alloys: a study by X-ray diffraction line profile analysis Mukherjee, P.; Sarkar, A.; Barat, P. Acta Materialia, Vol. 52, Issue 19 https://doi.org/10.1016/j.actamat.2004.08.030	journal	November 2004
Validating a polycrystal model for the elastoplastic response of magnesium alloy AZ31 using in situ neutron diffraction Agnew, S.; Brown, D.; Tome, C. Acta Materialia, Vol. 54, Issue 18 https://doi.org/10.1016/j.actamat.2006.06.020	journal	October 2006
Orowan strengthening and forest hardening superposition examined by dislocation dynamics simulations Queyreau, Sylvain; Monnet, Ghiath; Devincre, Benoit Acta Materialia, Vol. 58, Issue 17 https://doi.org/10.1016/j.actamat.2010.06.028	journal	October 2010
On the measure of dislocation densities from diffraction line profiles: A comparison with discrete dislocation methods Balogh, L.; Capolungo, L.; Tomé, C. N. Acta Materialia, Vol. 60, Issue 4 https://doi.org/10.1016/j.actamat.2011.10.037	journal	February 2012
Ultrasound as a probe of dislocation density in aluminum Mujica, Nicolás; Cerda, Marı´a Teresa; Espinoza, Rodrigo Acta Materialia, Vol. 60, Issue 16 https://doi.org/10.1016/j.actamat.2012.07.023	journal	September 2012
Evolution of dislocation structure in neutron irradiated Zircaloy-2 studied by synchrotron x-ray diffraction peak profile analysis Seymour, T.; Frankel, P.; Balogh, L. Acta Materialia, Vol. 126 https://doi.org/10.1016/j.actamat.2016.12.031	journal	March 2017
Investigating active slip planes in tantalum under compressive load: Crystal plasticity and slip trace analyses of single crystals Lim, Hojun; Carroll, Jay D.; Michael, Joseph R. Acta Materialia, Vol. 185 https://doi.org/10.1016/j.actamat.2019.11.030	journal	February 2020
Computation of virtual X-ray diffraction patterns from discrete dislocation structures Bertin, Nicolas; Cai, Wei Computational Materials Science, Vol. 146 https://doi.org/10.1016/j.commatsci.2018.01.037	journal	April 2018
Virtual diffraction analysis of dislocations and dislocation networks in discrete dislocation dynamics simulations Bamney, Darshan; Tallman, Aaron; Capolungo, Laurent Computational Materials Science, Vol. 174 https://doi.org/10.1016/j.commatsci.2019.109473	journal	March 2020
Understanding local deformation in metallic polycrystals using high energy X-rays and finite elements Miller, M. P.; Dawson, P. R. Current Opinion in Solid State and Materials Science, Vol. 18, Issue 5 https://doi.org/10.1016/j.cossms.2014.09.001	journal	October 2014
Slip systems interactions in α-iron determined by dislocation dynamics simulations Queyreau, Sylvain; Monnet, Ghiath; Devincre, Benoît International Journal of Plasticity, Vol. 25, Issue 2 https://doi.org/10.1016/j.ijplas.2007.12.009	journal	February 2009
Grain-scale experimental validation of crystal plasticity finite element simulations of tantalum oligocrystals Lim, H.; Carroll, J. D.; Battaile, C. C. International Journal of Plasticity, Vol. 60 https://doi.org/10.1016/j.ijplas.2014.05.004	journal	September 2014
In-situ observation of bulk 3D grain evolution during plastic deformation in polycrystalline Cu Pokharel, Reeju; Lind, Jonathan; Li, Shiu Fai International Journal of Plasticity, Vol. 67 https://doi.org/10.1016/j.ijplas.2014.10.013	journal	April 2015
Stress and strain relaxation in magnesium AZ31 rolled plate: In-situ neutron measurement and elastic viscoplastic polycrystal modeling Wang, H.; Clausen, B.; Capolungo, L. International Journal of Plasticity, Vol. 79 https://doi.org/10.1016/j.ijplas.2015.07.004	journal	April 2016
Interaction of 〈1 0 0〉 dislocation loops with dislocations studied by dislocation dynamics in α-iron Shi, X. J.; Dupuy, L.; Devincre, B. Journal of Nuclear Materials, Vol. 460 https://doi.org/10.1016/j.jnucmat.2015.01.061	journal	May 2015
X-ray diffraction line profile analysis for defect study in Cu-1 wt.% Cr-0.1 wt.% Zr alloy Kapoor, K.; Lahiri, D.; Batra, I. S. Materials Characterization, Vol. 54, Issue 2 https://doi.org/10.1016/j.matchar.2004.09.009	journal	February 2005
Electron tomography of dislocation structures Liu, G. S.; House, S. D.; Kacher, J. Materials Characterization, Vol. 87 https://doi.org/10.1016/j.matchar.2013.09.016	journal	January 2014
Dislocation density evolution of AA 7020-T6 investigated by in-situ synchrotron diffraction under tensile load Zhong, Z. Y.; Brokmeier, H. -G.; Gan, W. M. Materials Characterization, Vol. 108 https://doi.org/10.1016/j.matchar.2015.09.004	journal	October 2015
Correlation between strength and microstructure of ball-milled Al–Mg alloys determined by X-ray diffraction Ribárik, G.; Gubicza, J.; Ungár, T. Materials Science and Engineering: A, Vol. 387-389 https://doi.org/10.1016/j.msea.2004.01.089	journal	December 2004
Dislocation structure and crystallite size in severely deformed copper by X-ray peak profile analysis Gubicza, J.; Balogh, L.; Hellmig, R. J. Materials Science and Engineering: A, Vol. 400-401 https://doi.org/10.1016/j.msea.2005.03.042	journal	July 2005
Lattice defect investigation of ECAP-Cu by means of X-ray line profile analysis, calorimetry and electrical resistometry Schafler, E.; Steiner, G.; Korznikova, E. Materials Science and Engineering: A, Vol. 410-411 https://doi.org/10.1016/j.msea.2005.08.070	journal	November 2005
X-ray diffraction studies on asymmetrically broadened peaks of heavily deformed zirconium-based alloys Sarkar, A.; Mukherjee, P.; Barat, P. Materials Science and Engineering: A, Vol. 485, Issue 1-2 https://doi.org/10.1016/j.msea.2007.07.063	journal	June 2008
Characterization of the microstructure in random and textured polycrystals and single crystals by diffraction line profile analysis Ribárik, Gábor; Ungár, Tamás Materials Science and Engineering: A, Vol. 528, Issue 1 https://doi.org/10.1016/j.msea.2010.08.059	journal	November 2010
On the use of transmission electron microscopy to quantify dislocation densities in bulk metals Kohnert, Aaron A.; Tummala, Hareesh; Lebensohn, Ricardo A. Scripta Materialia, Vol. 178 https://doi.org/10.1016/j.scriptamat.2019.11.011	journal	March 2020
Source Truncation and Exhaustion: Insights from Quantitative in situ TEM Tensile Testing Kiener, D.; Minor, A. M. Nano Letters, Vol. 11, Issue 9 https://doi.org/10.1021/nl201890s	journal	September 2011
Electron tomography at 2.4-ångström resolution Scott, M. C.; Chen, Chien-Chun; Mecklenburg, Matthew Nature, Vol. 483, Issue 7390 https://doi.org/10.1038/nature10934	journal	March 2012
Three-dimensional imaging of dislocations in a nanoparticle at atomic resolution Chen, Chien-Chun; Zhu, Chun; White, Edward R. Nature, Vol. 496, Issue 7443 https://doi.org/10.1038/nature12009	journal	March 2013
The effect of dislocation contrast on x‐ray line broadening: A new approach to line profile analysis Ungár, T.; Borbély, A. Applied Physics Letters, Vol. 69, Issue 21 https://doi.org/10.1063/1.117951	journal	November 1996
The Effect of Cold‐Work Distortion on X‐Ray Patterns Warren, B. E.; Averbach, B. L. Journal of Applied Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699713	journal	June 1950
Stacking faults and twin boundaries in fcc crystals determined by x-ray diffraction profile analysis Balogh, Levente; Ribárik, Gábor; Ungár, Tamás Journal of Applied Physics, Vol. 100, Issue 2 https://doi.org/10.1063/1.2216195	journal	July 2006
Measurement of probability distributions for internal stresses in dislocated crystals Wilkinson, Angus J.; Tarleton, Edmund; Vilalta-Clemente, Arantxa Applied Physics Letters, Vol. 105, Issue 18 https://doi.org/10.1063/1.4901219	journal	November 2014
Comparison of the dislocation density obtained by HR-EBSD and X-ray profile analysis Kalácska, Szilvia; Groma, István; Borbély, András Applied Physics Letters, Vol. 110, Issue 9 https://doi.org/10.1063/1.4977569	journal	February 2017
Effect of peak stress and tensile strain-rate on spall in tantalum Jones, D. R.; Fensin, S. J.; Martinez, D. T. Journal of Applied Physics, Vol. 124, Issue 8 https://doi.org/10.1063/1.5045045	journal	August 2018
The diffraction of X rays by distorted crystal aggregates - I Stokes, A. R.; Wilson, A. J. C. Proceedings of the Physical Society, Vol. 56, Issue 3 https://doi.org/10.1088/0959-5309/56/3/303	journal	May 1944
Virtual diffraction analysis of Ni [0 1 0] symmetric tilt grain boundaries Coleman, S. P.; Spearot, D. E.; Capolungo, L. Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 5 https://doi.org/10.1088/0965-0393/21/5/055020	journal	June 2013
A FFT-based formulation for efficient mechanical fields computation in isotropic and anisotropic periodic discrete dislocation dynamics Bertin, N.; Upadhyay, M. V.; Pradalier, C. Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 6 https://doi.org/10.1088/0965-0393/23/6/065009	journal	August 2015
Elastic Constants of Tantalum, Tungsten, and Molybdenum Featherston, F. H.; Neighbours, J. R. Physical Review, Vol. 130, Issue 4 https://doi.org/10.1103/PhysRev.130.1324	journal	May 1963
X-ray line broadening due to an inhomogeneous dislocation distribution Groma, I. Physical Review B, Vol. 57, Issue 13 https://doi.org/10.1103/PhysRevB.57.7535	journal	April 1998
X-ray diffraction peak profiles from threading dislocations in GaN epitaxial films Kaganer, V. M.; Brandt, O.; Trampert, A. Physical Review B, Vol. 72, Issue 4 https://doi.org/10.1103/PhysRevB.72.045423	journal	July 2005
Nanoscale gold pillars strengthened through dislocation starvation Greer, Julia R.; Nix, William D. Physical Review B, Vol. 73, Issue 24 https://doi.org/10.1103/PhysRevB.73.245410	journal	June 2006
Computer program ANIZC for the calculation of diffraction contrast factors of dislocations in elastically anisotropic cubic, hexagonal and trigonal crystals Borbély, András; Dragomir-Cernatescu, Juliana; Ribárik, Gábor Journal of Applied Crystallography, Vol. 36, Issue 1 https://doi.org/10.1107/S0021889802021581	journal	January 2003
Rietveld refinement with spallation neutron powder diffraction data Von Dreele, R. B.; Jorgensen, J. D.; Windsor, C. G. Journal of Applied Crystallography, Vol. 15, Issue 6 https://doi.org/10.1107/S0021889882012722	journal	December 1982
Asymmetric X-ray line broadening of plastically deformed crystals. I. Theory Groma, I.; Ungár, T.; Wilkens, M. Journal of Applied Crystallography, Vol. 21, Issue 1 https://doi.org/10.1107/S0021889887009178	journal	February 1988
Asymmetric X-ray line broadening of plastically deformed crystals. II. Evaluation procedure and application to [001]-Cu crystals Ungár, T.; Groma, I.; Wilkens, M. Journal of Applied Crystallography, Vol. 22, Issue 1 https://doi.org/10.1107/S0021889888009720	journal	February 1989
The contrast factors of dislocations in cubic crystals: the dislocation model of strain anisotropy in practice Ungár, T.; Dragomir, I.; Révész, Á. Journal of Applied Crystallography, Vol. 32, Issue 5 https://doi.org/10.1107/S0021889899009334	journal	October 1999
The diffraction of X-rays by distorted-crystal aggregates. IV. Diffraction by a crystal with an axial screw dislocation Wilson, A. J. C. Acta Crystallographica, Vol. 5, Issue 3 https://doi.org/10.1107/S0365110X52000988	journal	May 1952
On the computation of diffraction peaks from discrete defects in continuous media: comparison of displacement and strain-based methods Upadhyay, Manas Vijay; Capolungo, Laurent; Balogh, Levente Journal of Applied Crystallography, Vol. 47, Issue 3 https://doi.org/10.1107/S1600576714005500	journal	April 2014
Resonant Ultrasound Spectroscopy: theory and application Zadler, Brian J.; Le Rousseau, Jérôme H. L.; Scales, John A. Geophysical Journal International, Vol. 156, Issue 1 https://doi.org/10.1111/j.1365-246X.2004.02093.x	journal	January 2004
Polycrystal Plasticity: Comparison Between Grain - Scale Observations of Deformation and Simulations Pokharel, Reeju; Lind, Jonathan; Kanjarla, Anand K. Annual Review of Condensed Matter Physics, Vol. 5, Issue 1 https://doi.org/10.1146/annurev-conmatphys-031113-133846	journal	March 2014
An Introduction to the Bootstrap Efron, Bradley; Tibshirani, R. J. Monographs on Statistics and Applied Probability https://doi.org/10.1201/9780429246593	book	May 1994

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