Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals

Kannan, Aadhithyan; Tsurkan, Phillip; Dongare, Avinash M.

doi:10.1016/j.commatsci.2024.113636

Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals

Journal Article · Thu Dec 26 23:00:00 EST 2024 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2024.113636· OSTI ID:3011665

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University of Connecticut, Storrs, CT (United States)

Understanding and predicting deformation twinning contributions to plastic deformation in BCC metals has been a long-standing challenge due to the interplay with dislocation slip and non-Schmid effects that render an asymmetry under tension and compression. This paper uses molecular dynamics simulations to understand the effect of unloading and grain orientation on deformation twinning in a nanocrystalline Fe (nc-Fe) system as a model BCC metal. The nc-Fe system is loaded under uniaxial stress tension and compression to understand the effect of grain orientation (Schmid effects) on deformation twinning behavior and the tension/compression asymmetry (non-Schmid effects). A new virtual texture analysis “VirTex” tool is used to understand the role of grain orientation on the nucleation of twins and their contributions to the observed stress–strain response. For certain grain orientations, the twinnability is observed to be different in tension and compression. In addition, the flow stress accommodation from twins in certain grains is observed to be different in tension and compression and different from that for the grains. Subsequent unloading leads to detwinning in the deformed microstructures, where the extent of detwinning depends on the strain from which the system is unloaded and on the morphology of the twin. Lastly, the simulations are carried out to analyze the role of the Schmid factor on the twinnability and asymmetry in tension and compression.

View Accepted Manuscript (DOE)

Research Organization:: University of Connecticut, Storrs, CT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); U.S. Department of Education Graduate Assistance in Areas of National Need (GAANN)

Grant/Contract Number:: SC0023136

OSTI ID:: 3011665

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 249; ISSN 0927-0256

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

References (46)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
The effect of grain size on the high-strain, high-strain-rate behavior of copper Meyers, Marc A.; Andrade, Umberto R.; Chokshi, Atul H. Metallurgical and Materials Transactions A, Vol. 26, Issue 11 https://doi.org/10.1007/BF02669646	journal	November 1995
Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale Mishra, Avanish; Echeverria, Marco J.; Ma, Ke Journal of Materials Science, Vol. 57, Issue 23 https://doi.org/10.1007/s10853-022-07108-9	journal	April 2022
Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments Mishra, Avanish; Ma, Ke; Dongare, Avinash M. Journal of Materials Science, Vol. 57, Issue 27 https://doi.org/10.1007/s10853-022-07365-8	journal	July 2022
Role of $${\varvec{\alpha}} \to {\varvec{\varepsilon}} \to {\varvec{\alpha}}$$ phase transformation on the spall behavior of iron at atomic scales Ma, Ke; Dongare, Avinash M. Journal of Materials Science, Vol. 57, Issue 26 https://doi.org/10.1007/s10853-022-07381-8	journal	June 2022
Computational Analysis Methods in Atomistic Modeling of Crystals Stukowski, Alexander JOM, Vol. 66, Issue 3 https://doi.org/10.1007/s11837-013-0827-5	journal	December 2013
Fracture of tungsten single crystals at low temperatures Argon, A. S.; Maloof, S. R. Acta Metallurgica, Vol. 14, Issue 11 https://doi.org/10.1016/0001-6160(66)90166-0	journal	November 1966
Deformation of high purity tantalum single crystals at 4.2 K Shields, J. A.; Goods, S. H.; Gibala, R. Materials Science and Engineering, Vol. 20 https://doi.org/10.1016/0025-5416(75)90132-9	journal	January 1975
Effect of shock pressure, pulse duration, and grain size on shock-deformation twinning in molybdenum Wongwiwat, K.; Murr, L. E. Materials Science and Engineering, Vol. 35, Issue 2 https://doi.org/10.1016/0025-5416(78)90129-5	journal	October 1978
Deformation twinning Christian, J. W.; Mahajan, S. Progress in Materials Science, Vol. 39, Issue 1-2 https://doi.org/10.1016/0079-6425(94)00007-7	journal	January 1995
On deformation twinning in b.c.c. metals Lagerlöf, K. P. D. Acta Metallurgica et Materialia, Vol. 41, Issue 7 https://doi.org/10.1016/0956-7151(93)90384-5	journal	July 1993
Shock-induced deformation twinning in tantalum Murr, L. E.; Meyers, M. A.; Niou, C. -S. Acta Materialia, Vol. 45, Issue 1 https://doi.org/10.1016/S1359-6454(96)00145-0	journal	January 1997
Plastic anisotropy in b.c.c. transition metals Duesbery, M. S.; Vitek, V. Acta Materialia, Vol. 46, Issue 5 https://doi.org/10.1016/S1359-6454(97)00367-4	journal	March 1998
On the mechanism of {332} twinning in metastable β titanium alloys Lai, M. J.; Tasan, C. C.; Raabe, D. Acta Materialia, Vol. 111 https://doi.org/10.1016/j.actamat.2016.03.040	journal	June 2016
Towards the ultimate strength of iron: spalling through laser shock Righi, Gaia; Ruestes, Carlos J.; Stan, Camelia V. Acta Materialia, Vol. 215 https://doi.org/10.1016/j.actamat.2021.117072	journal	August 2021
Molecular dynamics simulation studies on the size dependent tensile deformation and fracture behaviour of body centred cubic iron nanowires Sainath, G.; Choudhary, B. K.; Jayakumar, T. Computational Materials Science, Vol. 104 https://doi.org/10.1016/j.commatsci.2015.03.053	journal	June 2015
Orientation dependent deformation behaviour of BCC iron nanowires Sainath, G.; Choudhary, B. K. Computational Materials Science, Vol. 111 https://doi.org/10.1016/j.commatsci.2015.09.055	journal	January 2016
Structural characterization of deformed crystals by analysis of common atomic neighborhood Tsuzuki, Helio; Branicio, Paulo S.; Rino, José P. Computer Physics Communications, Vol. 177, Issue 6 https://doi.org/10.1016/j.cpc.2007.05.018	journal	September 2007
Plastic deformation of magnetically isotropic Cr single crystals compressed at 77 K Holzer, Jakub; Chlup, Zdeněk; Kruml, Tomáš International Journal of Plasticity, Vol. 138 https://doi.org/10.1016/j.ijplas.2021.102938	journal	March 2021
Deformation twinning in vanadium single crystals tested in compression at 77 K Gröger, Roman; Chlup, Zdeněk; Kuběnová, Tereza Materials Science and Engineering: A, Vol. 737 https://doi.org/10.1016/j.msea.2018.09.030	journal	November 2018
Deformation twinning in body-centered cubic metals and alloys Li, Xiyao; Zhang, Ze; Wang, Jiangwei Progress in Materials Science, Vol. 139 https://doi.org/10.1016/j.pmatsci.2023.101160	journal	October 2023
Twinning system selection in a metastable β-titanium alloy by Schmid factor analysis Bertrand, E.; Castany, P.; Péron, I. Scripta Materialia, Vol. 64, Issue 12 https://doi.org/10.1016/j.scriptamat.2011.02.033	journal	June 2011
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters Honeycutt, J. Dana.; Andersen, Hans C. The Journal of Physical Chemistry, Vol. 91, Issue 19, p. 4950-4963 https://doi.org/10.1021/j100303a014	journal	September 1987
Observations of common microstructural issues associated with dynamic deformation phenomena: Twins, microbands, grain size effects, shear bands, and dynamic recrystallization Murr, L. E.; Esquivel, E. V. Journal of Materials Science, Vol. 39, Issue 4 https://doi.org/10.1023/B:JMSC.0000013870.09241.c0	journal	February 2004
In situ atomic-scale observation of twinning-dominated deformation in nanoscale body-centred cubic tungsten Wang, Jiangwei; Zeng, Zhi; Weinberger, Christopher R. Nature Materials, Vol. 14, Issue 6 https://doi.org/10.1038/nmat4228	journal	March 2015
Unstable twin in body-centered cubic tungsten nanocrystals Wang, Xiang; Wang, Jiangwei; He, Yang Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16349-8	journal	May 2020
Fingerprinting shock-induced deformations via diffraction Mishra, Avanish; Kunka, Cody; Echeverria, Marco J. Scientific Reports, Vol. 11, Issue 1 https://doi.org/10.1038/s41598-021-88908-y	journal	May 2021
Phase Transformation in Tantalum under Extreme Laser Deformation Lu, C. -H.; Hahn, E. N.; Remington, B. A. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep15064	journal	October 2015
Molecular dynamics simulation on deformation mechanisms in body-centered-cubic molybdenum nanowires Wang, Peng; Chou, Wu; Nie, Anmin Journal of Applied Physics, Vol. 110, Issue 9 https://doi.org/10.1063/1.3660251	journal	November 2011
Effect of strain rate and dislocation density on the twinning behavior in tantalum Florando, Jeffrey N.; El-Dasher, Bassem S.; Chen, Changqiang AIP Advances, Vol. 6, Issue 4 https://doi.org/10.1063/1.4948528	journal	April 2016
Influence of defects on the shock Hugoniot of tantalum Hahn, Eric N.; Fensin, Saryu J. Journal of Applied Physics, Vol. 125, Issue 21 https://doi.org/10.1063/1.5096526	journal	June 2019
Understanding and predicting damage and failure at grain boundaries in BCC Ta Chen, J.; Hahn, E. N.; Dongare, A. M. Journal of Applied Physics, Vol. 126, Issue 16 https://doi.org/10.1063/1.5111837	journal	October 2019
Atomistic investigation of mechanical response and deformation mechanism of BCC Ta under double shock loading Wu, Dun; Zhu, Yaxin; Zhao, Lv Journal of Applied Physics, Vol. 129, Issue 17 https://doi.org/10.1063/5.0040761	journal	May 2021
Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales Mishra, Avanish; Lind, Jonathan; Kumar, Mukul Journal of Applied Physics, Vol. 130, Issue 21 https://doi.org/10.1063/5.0069935	journal	December 2021
Twinning in bcc metals under shock loading: a challenge to empirical potentials Zhang, R. F.; Wang, J.; Beyerlein, I. J. Philosophical Magazine Letters, Vol. 91, Issue 12 https://doi.org/10.1080/09500839.2011.615348	journal	September 2011
Bending-induced deformation twinning in body-centered cubic tungsten nanowires Wei, Siyuan; Wang, Qiannan; Wei, Hua Materials Research Letters, Vol. 7, Issue 5 https://doi.org/10.1080/21663831.2019.1578833	journal	February 2019
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data Stukowski, Alexander; Albe, Karsten Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 8 https://doi.org/10.1088/0965-0393/18/8/085001	journal	September 2010
Automated identification and indexing of dislocations in crystal interfaces Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 8 https://doi.org/10.1088/0965-0393/20/8/085007	journal	October 2012
Robust structural identification via polyhedral template matching Larsen, Peter Mahler; Schmidt, Søren; Schiøtz, Jakob Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 5 https://doi.org/10.1088/0965-0393/24/5/055007	journal	May 2016
The yield and fracture behaviour of high-purity iron single crystals at high rates of strain Harding, J. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 299, Issue 1459 https://doi.org/10.1098/rspa.1967.0150	journal	July 1967
Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal Higginbotham, A.; Suggit, M. J.; Bringa, E. M. Physical Review B, Vol. 88, Issue 10 https://doi.org/10.1103/PhysRevB.88.104105	journal	September 2013
Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations Ravelo, R.; Germann, T. C.; Guerrero, O. Physical Review B, Vol. 88, Issue 13 https://doi.org/10.1103/PhysRevB.88.134101	journal	October 2013
Shock waves in polycrystalline iron: Plasticity and phase transitions Gunkelmann, Nina; Bringa, Eduardo M.; Tramontina, Diego R. Physical Review B, Vol. 89, Issue 14 https://doi.org/10.1103/PhysRevB.89.140102	journal	April 2014
A general method to determine twinning elements Zhang, Yudong; Li, Zongbin; Esling, Claude Journal of Applied Crystallography, Vol. 43, Issue 6 https://doi.org/10.1107/S0021889810037180	journal	November 2010
Interplay of slip and twinning in niobium single crystals compressed at 77 K Gröger, Roman; Chlup, Zdeněk; Kuběnová, Tereza Journal of Materials Research, Vol. 34, Issue 2 https://doi.org/10.1557/jmr.2018.398	journal	November 2018
Breakdown of the Schmid Law in BCC Molybdenum Related to the Effect of Shear Stress Perpendicular to the Slip Direction Gröger, R.; Vitek, V. Materials Science Forum, Vol. 482 https://doi.org/10.4028/www.scientific.net/MSF.482.123	journal	April 2005

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