Quantifying the influence of twin boundaries on the deformation of nanocrystalline copper using atomistic simulations

Tucker, Garritt J.; Foiles, Stephen Martin

doi:10.1016/j.ijplas.2014.09.006

Title: Quantifying the influence of twin boundaries on the deformation of nanocrystalline copper using atomistic simulations

Journal Article · Mon Sep 22 00:00:00 EDT 2014 · International Journal of Plasticity

DOI:https://doi.org/10.1016/j.ijplas.2014.09.006· OSTI ID:1182988

Tucker, Garritt J. ^[1]; Foiles, Stephen Martin ^[2]

Drexel Univ., Philadelphia, PA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Over the past decade, numerous efforts have sought to understand the influence of twin boundaries on the behavior of polycrystalline materials. Early results suggested that twin boundaries within nanocrystalline face-centered cubic metals have a considerable effect on material behavior by altering the activated deformation mechanisms. In this work, we employ molecular dynamics simulations to elucidate the role of twin boundaries on the deformation of <100> columnar nanocrystalline copper at room temperature under uniaxial strain. We leverage non-local kinematic metrics, formulated from continuum mechanics theory, to compute atomically-resolved rotational and strain fields during plastic deformation. These results are then utilized to compute the distribution of various nanoscale mechanisms during straining, and quantitatively resolve their contribution to the total strain accommodation within the microstructure, highlighting the fundamental role of twin boundaries. Our results show that nanoscale twins influence nanocrystalline copper by altering the cooperation of fundamental deformation mechanisms and their contributed role in strain accommodation, and we present new methods for extracting useful information from atomistic simulations. The simulation results suggest a tension–compression asymmetry in the distribution of deformation mechanisms and strain accommodation by either dislocations or twin boundary mechanisms. In highly twinned microstructures, twin boundary migration can become a significant deformation mode, in comparison to lattice dislocation plasticity in non-twinned columnar microstructures, especially during compression.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1182988

Alternate ID(s):: OSTI ID: 1252306

Report Number(s):: SAND-2014-15386J; 533801

Journal Information:: International Journal of Plasticity, Vol. 65; ISSN 0749-6419

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 59 works

Citation information provided by
Web of Science

References (59)

Strain rates in molecular dynamics simulations of nanocrystalline metals Brandl, Christian; Derlet, Peter M.; Van Swygenhoven, Helena Philosophical Magazine, Vol. 89, Issue 34-36 https://doi.org/10.1080/14786430903313690	journal	December 2009
The role of copper twin boundaries in cryogenic indentation-induced grain growth Brons, J. G.; Hardwick, J. A.; Padilla, H. A. Materials Science and Engineering: A, Vol. 592 https://doi.org/10.1016/j.msea.2013.11.005	journal	January 2014
Cryogenic indentation-induced grain growth in nanotwinned copper Brons, J. G.; Padilla, H. A.; Thompson, G. B. Scripta Materialia, Vol. 68, Issue 10 https://doi.org/10.1016/j.scriptamat.2012.12.026	journal	May 2013
Dislocation nucleation from bicrystal interfaces and grain boundary ledges: Relationship to nanocrystalline deformation Capolungo, L.; Spearot, D. E.; Cherkaoui, M. Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 11 https://doi.org/10.1016/j.jmps.2007.04.001	journal	November 2007
Deformation Twinning in Nanocrystalline Aluminum Chen, M. Science, Vol. 300, Issue 5623 https://doi.org/10.1126/science.1083727	journal	April 2003
Specimen size and grain size effects on tensile strength of Ag microwires Chen, X. X.; Ngan, A. H. W. Scripta Materialia, Vol. 64, Issue 8 https://doi.org/10.1016/j.scriptamat.2010.12.031	journal	April 2011
Enhanced tensile strength and high ductility in cryomilled commercially pure titanium Ertorer, O.; Topping, T.; Li, Y. Scripta Materialia, Vol. 60, Issue 7 https://doi.org/10.1016/j.scriptamat.2008.12.017	journal	April 2009
Systematic analysis of local atomic structure combined with 3D computer graphics Faken, Daniel; Jónsson, Hannes Computational Materials Science, Vol. 2, Issue 2 https://doi.org/10.1016/0927-0256(94)90109-0	journal	March 1994
Grown-in twin boundaries affecting deformation mechanisms in nc-metals Frøseth, A. G.; Derlet, P. M.; Van Swygenhoven, H. Applied Physics Letters, Vol. 85, Issue 24 https://doi.org/10.1063/1.1835531	journal	December 2004
Dislocations emitted from nanocrystalline grain boundaries: nucleation and splitting distance Frøseth, A. G.; Derlet, P. M.; Van Swygenhoven, H. Acta Materialia, Vol. 52, Issue 20 https://doi.org/10.1016/j.actamat.2004.09.001	journal	December 2004
Twinning in Nanocrystalline fcc Metals Frøseth, A. G.; Derlet, P. M.; Van Swygenhoven, H. Advanced Engineering Materials, Vol. 7, Issue 1-2 https://doi.org/10.1002/adem.200400163	journal	February 2005
Nanocrystalline materials Gleiter, H. Progress in Materials Science, Vol. 33, Issue 4 https://doi.org/10.1016/0079-6425(89)90001-7	journal	January 1989
Modeling dislocation nucleation strengths in pristine metallic nanowires under experimental conditions Jennings, Andrew T.; Weinberger, Christopher R.; Lee, Seok-Woo Acta Materialia, Vol. 61, Issue 6 https://doi.org/10.1016/j.actamat.2012.12.044	journal	April 2013
High strength nanocrystalline cobalt with high tensile ductility Karimpoor, A. Scripta Materialia, Vol. 49, Issue 7 https://doi.org/10.1016/S1359-6462(03)00397-X	journal	October 2003
Optimization of strength and ductility in nanocrystalline and ultrafine grained metals Koch, C. Scripta Materialia, Vol. 49, Issue 7 https://doi.org/10.1016/S1359-6462(03)00394-4	journal	October 2003
Mechanical behavior of nanocrystalline metals and alloys11The Golden Jubilee Issue—Selected topics in Materials Science and Engineering: Past, Present and Future, edited by S. Suresh Kumar, K. S.; Van Swygenhoven, H.; Suresh, S. Acta Materialia, Vol. 51, Issue 19 https://doi.org/10.1016/j.actamat.2003.08.032	journal	November 2003
Dislocation nucleation governed softening and maximum strength in nano-twinned metals Li, Xiaoyan; Wei, Yujie; Lu, Lei Nature, Vol. 464, Issue 7290 https://doi.org/10.1038/nature08929	journal	April 2010
Deformation mechanism in nanocrystalline Al: Partial dislocation slip Liao, X. Z.; Zhou, F.; Lavernia, E. J. Applied Physics Letters, Vol. 83, Issue 4 https://doi.org/10.1063/1.1594836	journal	July 2003
Strengthening Materials by Engineering Coherent Internal Boundaries at the Nanoscale Lu, K.; Lu, L.; Suresh, S. Science, Vol. 324, Issue 5925 https://doi.org/10.1126/science.1159610	journal	April 2009
Ultrahigh Strength and High Electrical Conductivity in Copper Lu, L. Science, Vol. 304, Issue 5669 https://doi.org/10.1126/science.1092905	journal	April 2004
Instabilities and ductility of nanocrystalline and ultrafine-grained metals Ma, E. Scripta Materialia, Vol. 49, Issue 7 https://doi.org/10.1016/S1359-6462(03)00396-8	journal	October 2003
Eight routes to improve the tensile ductility of bulk nanostructured metals and alloys Ma, E. JOM, Vol. 58, Issue 4 https://doi.org/10.1007/s11837-006-0215-5	journal	April 2006
Strain hardening and large tensile elongation in ultrahigh-strength nano-twinned copper Ma, E.; Wang, Y. M.; Lu, Q. H. Applied Physics Letters, Vol. 85, Issue 21 https://doi.org/10.1063/1.1814431	journal	November 2004
Mechanical properties of nanocrystalline materials Meyers, M. A.; Mishra, A.; Benson, D. J. Progress in Materials Science, Vol. 51, Issue 4 https://doi.org/10.1016/j.pmatsci.2005.08.003	journal	May 2006
Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations Mishin, Y.; Mehl, M. J.; Papaconstantopoulos, D. A. Physical Review B, Vol. 63, Issue 22 https://doi.org/10.1103/PhysRevB.63.224106	journal	May 2001
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
Atomic-scale modeling of plastic deformation of nanocrystalline copper Schiøtz, Jakob Scripta Materialia, Vol. 51, Issue 8 https://doi.org/10.1016/j.scriptamat.2004.05.013	journal	October 2004
A Maximum in the Strength of Nanocrystalline Copper Schiotz, J. Science, Vol. 301, Issue 5638 https://doi.org/10.1126/science.1086636	journal	September 2003
Grain Boundary-Mediated Plasticity in Nanocrystalline Nickel Shan, Z. Science, Vol. 305, Issue 5684 https://doi.org/10.1126/science.1098741	journal	July 2004
The Optimal Grain Sized Nanocrystalline Ni with High Strength and Good Ductility Fabricated by a Direct Current Electrodeposition Shen, X.; Lian, J.; Jiang, Z. Advanced Engineering Materials, Vol. 10, Issue 6 https://doi.org/10.1002/adem.200800009	journal	June 2008
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Nanotwinned fcc metals: Strengthening versus softening mechanisms Stukowski, A.; Albe, K.; Farkas, D. Physical Review B, Vol. 82, Issue 22 https://doi.org/10.1103/PhysRevB.82.224103	journal	December 2010
Grain boundary dislocation sources in nanocrystalline copper Tschopp, M. A.; McDowell, D. L. Scripta Materialia, Vol. 58, Issue 4 https://doi.org/10.1016/j.scriptamat.2007.10.010	journal	February 2008
Atomistic simulations of tension–compression asymmetry in dislocation nucleation for copper grain boundaries Tschopp, M. A.; Tucker, G. J.; McDowell, D. L. Computational Materials Science, Vol. 44, Issue 2 https://doi.org/10.1016/j.commatsci.2008.03.041	journal	December 2008
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
Molecular dynamics simulations of rate-dependent grain growth during the surface indentation of nanocrystalline nickel Tucker, Garritt J.; Foiles, Stephen M. Materials Science and Engineering: A, Vol. 571 https://doi.org/10.1016/j.msea.2012.08.045	journal	June 2013
Investigating the deformation of nanocrystalline copper with microscale kinematic metrics and molecular dynamics Tucker, Garritt J.; Tiwari, Shreevant; Zimmerman, Jonathan A. Journal of the Mechanics and Physics of Solids, Vol. 60, Issue 3 https://doi.org/10.1016/j.jmps.2011.11.007	journal	March 2012
Shear deformation kinematics of bicrystalline grain boundaries in atomistic simulations Tucker, G. J.; Zimmerman, J. A.; McDowell, D. L. Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015002	journal	December 2009
Continuum metrics for deformation and microrotation from atomistic simulations: Application to grain boundaries Tucker, Garritt J.; Zimmerman, Jonathan A.; McDowell, David L. International Journal of Engineering Science, Vol. 49, Issue 12 https://doi.org/10.1016/j.ijengsci.2011.03.019	journal	December 2011
Paradox of Strength and Ductility in Metals Processed Bysevere Plastic Deformation Valiev, R. Z.; Alexandrov, I. V.; Zhu, Y. T. Journal of Materials Research, Vol. 17, Issue 1 https://doi.org/10.1557/JMR.2002.0002	journal	January 2002
Stacking fault energies and slip in nanocrystalline metals Van Swygenhoven, H.; Derlet, P. M.; Frøseth, A. G. Nature Materials, Vol. 3, Issue 6 https://doi.org/10.1038/nmat1136	journal	May 2004
Deformation in nanocrystalline metals Van Swygenhoven, Helena; Weertman, Julia R. Materials Today, Vol. 9, Issue 5 https://doi.org/10.1016/S1369-7021(06)71494-8	journal	May 2006
Quantitative description of plastic deformation in nanocrystalline Cu: Dislocation glide versus grain boundary sliding Vo, N. Q.; Averback, R. S.; Bellon, P. Physical Review B, Vol. 77, Issue 13 https://doi.org/10.1103/PhysRevB.77.134108	journal	April 2008
Advanced TEM investigation of the plasticity mechanisms in nanocrystalline freestanding palladium films with nanoscale twins Wang, B.; Idrissi, H.; Galceran, M. International Journal of Plasticity, Vol. 37 https://doi.org/10.1016/j.ijplas.2012.04.003	journal	October 2012
Defective twin boundaries in nanotwinned metals Wang, Y. Morris; Sansoz, Frederic; LaGrange, Thomas Nature Materials, Vol. 12, Issue 8 https://doi.org/10.1038/nmat3646	journal	May 2013
*In situ* observation of twin boundary migration in copper with nanoscale twins during tensile deformation Wang, Y. B.; Sui, M. L.; Ma, E. Philosophical Magazine Letters, Vol. 87, Issue 12 https://doi.org/10.1080/09500830701591493	journal	December 2007
Scaling of maximum strength with grain size in nanotwinned fcc metals Wei, Yujie Physical Review B, Vol. 83, Issue 13 https://doi.org/10.1103/PhysRevB.83.132104	journal	April 2011
Plasticity of metal nanowires Weinberger, Christopher R.; Cai, Wei Journal of Materials Chemistry, Vol. 22, Issue 8 https://doi.org/10.1039/c2jm13682a	journal	January 2012
Deformation mechanisms, length scales and optimizing the mechanical properties of nanotwinned metals Wu, Z. X.; Zhang, Y. W.; Srolovitz, D. J. Acta Materialia, Vol. 59, Issue 18 https://doi.org/10.1016/j.actamat.2011.07.038	journal	October 2011
Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation Yamakov, V.; Wolf, D.; Phillpot, S. R. Nature Materials, Vol. 3, Issue 1 https://doi.org/10.1038/nmat1035	journal	December 2003
Ultrahigh strength and high ductility of bulk nanocrystalline copper Youssef, Khaled M.; Scattergood, Ronald O.; Murty, K. Linga Applied Physics Letters, Vol. 87, Issue 9 https://doi.org/10.1063/1.2034122	journal	August 2005
Strain rate effects on the mechanical response in multi- and single-crystalline Cu micropillars: Grain boundary effects Zhang, J. Y.; Liu, G.; Sun, J. International Journal of Plasticity, Vol. 50 https://doi.org/10.1016/j.ijplas.2013.03.009	journal	November 2013
Tougher ultrafine grain Cu via high-angle grain boundaries and low dislocation density Zhao, Y. H.; Bingert, J. F.; Zhu, Y. T. Applied Physics Letters, Vol. 92, Issue 8 https://doi.org/10.1063/1.2870014	journal	February 2008
A new look at the atomic level virial stress: on continuum-molecular system equivalence Zhou, Min Proceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 459, Issue 2037 https://doi.org/10.1098/rspa.2003.1127	journal	September 2003
Modelling the plastic deformation of nanostructured metals with bimodal grain size distribution Zhu, Linli; Lu, Jian International Journal of Plasticity, Vol. 30-31 https://doi.org/10.1016/j.ijplas.2011.10.003	journal	March 2012
Modeling grain size dependent optimal twin spacing for achieving ultimate high strength and related high ductility in nanotwinned metals Zhu, Linli; Ruan, Haihui; Li, Xiaoyan Acta Materialia, Vol. 59, Issue 14 https://doi.org/10.1016/j.actamat.2011.05.027	journal	August 2011
Deformation gradients for continuum mechanical analysis of atomistic simulations Zimmerman, Jonathan A.; Bammann, Douglas J.; Gao, Huajian International Journal of Solids and Structures, Vol. 46, Issue 2 https://doi.org/10.1016/j.ijsolstr.2008.08.036	journal	January 2009
Calculation of stress in atomistic simulation Zimmerman, J. A.; WebbIII, E. B.; Hoyt, J. J. Modelling and Simulation in Materials Science and Engineering, Vol. 12, Issue 4 https://doi.org/10.1088/0965-0393/12/4/S03	journal	June 2004
Surface Step Effects on Nanoindentation Zimmerman, J. A.; Kelchner, C. L.; Klein, P. A. Physical Review Letters, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevLett.87.165507	journal	October 2001

Cited By (6)

Grain-Size-Dependent Grain Boundary Deformation during Yielding in Nanocrystalline Materials Using Atomistic Simulations Rajaram, Satish S.; Gupta, Ankit; Thompson, Gregory B. JOM, Vol. 72, Issue 4 https://doi.org/10.1007/s11837-020-04036-4	journal	February 2020
Tension-compression asymmetry in plasticity of nanotwinned 3C-SiC nanocrystals Chavoshi, Saeed Zare; Xu, Shuozhi Journal of Applied Physics, Vol. 124, Issue 9 https://doi.org/10.1063/1.5046949	journal	September 2018
Nucleation of ripplocations through atomistic modeling of surface nanoindentation in graphite Freiberg, D.; Barsoum, M. W.; Tucker, G. J. Physical Review Materials, Vol. 2, Issue 5 https://doi.org/10.1103/physrevmaterials.2.053602	journal	May 2018
Mechanical properties of stabilized nanocrystalline FCC metals Spearot, Douglas E.; Tucker, Garritt J.; Gupta, Ankit Journal of Applied Physics, Vol. 126, Issue 11 https://doi.org/10.1063/1.5114706	journal	September 2019
Molecular dynamics simulation studies on mechanical properties of standalone ligaments and networking nodes, a connection to nanoporous material Liu, Haomin; He, Lijie; Abdolrahim, Niaz Modelling and Simulation in Materials Science and Engineering, Vol. 26, Issue 7 https://doi.org/10.1088/1361-651x/aad8ce	journal	September 2018
Nanotwinned and hierarchical nanotwinned metals: a review of experimental, computational and theoretical efforts Sun, Ligang; He, Xiaoqiao; Lu, Jian npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0062-2	journal	February 2018

Similar Records

Columnar Grain-driven Plasticity and Cracking in Nanotwinned FCC Metals

Journal Article · Sat Apr 24 00:00:00 EDT 2021 · Acta Materialia · OSTI ID:1182988

Sansoz, Frederic; Fang, Qiongjiali

Deformation twinning in nanocrystalline Al by molecular-dynamics simulation.

Journal Article · Tue Dec 03 00:00:00 EST 2002 · Acta Materialia · OSTI ID:1182988

Yamakov, V; Wolf, D; Phillpot, S R; +2 more

Dislocation-dislocation and dislocation-twin reactions in nanocrystalline Al by molecular-dynamics simulation.

Journal Article · Fri Aug 15 00:00:00 EDT 2003 · Acta Materialia · OSTI ID:1182988

Yamakov, V; Wolf, D; Phillpot, S R; +2 more

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
molecular dynamics
A.twinning
A.dislocations
A.grain boundaries
B.polycrystalline material

Title: Quantifying the influence of twin boundaries on the deformation of nanocrystalline copper using atomistic simulations

Citation Formats

References (59)

Cited By (6)

Similar Records

Related Subjects