Atomistic and phase field simulations of three dimensional interactions of {$10\bar12$} twins with grain boundaries in Mg: twin transmission and dislocation emission

Dang, Khanh Quoc; Graham, John Thomas; Mccabe, Rodney James; Taupin, Vincent; Tome, Carlos N.; Capolungo, Laurent

doi:10.1016/j.mtla.2021.101247

Atomistic and phase field simulations of three dimensional interactions of {$$10\bar12$$} twins with grain boundaries in Mg: twin transmission and dislocation emission

Journal Article · Tue Oct 12 00:00:00 EDT 2021 · Materialia

DOI:https://doi.org/10.1016/j.mtla.2021.101247· OSTI ID:1827576

^[1]; ^[1]; ^[1]; Taupin, Vincent ^[2]; ^[1]; ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Université de Lorraine, Metz (France)

In polycrystals, the interaction of dislocations and twins with grain boundaries (GBs) plays a role in hardening and formability during plastic deformation. While dislocation-GB interactions are relatively well-understood, twin-GB interactions remain mostly unknown. In this work, an approach using molecular dynamics and phase-field simulations is followed to study the forward and lateral interactions between {$$10\bar12$$} twins and tilt grain boundaries in Mg. Molecular dynamics results show that the resolved shear stress on slip/twinning modes of the neighboring grain, not the geometric alignment, is the dominant factor in determining the outcome of the twin-GB interactions. For some lateral interaction configurations, as the misorientation angle increases, the resolved shear stress on the same {$$10\bar12$$} twin variant of the neighboring grain reduces while it increases for slip or I₂ stacking fault emissions or other twin modes such as {$$11\bar12$$} and {$$10\bar11$$}, explaining why twin transmission is not seen at high misorientation angles. Furthermore, lateral and forward interactions of the twin with tilt grain boundaries whose misorientation axes are normal to the coherent twin boundary show significantly different outcomes. For the forward interaction, the twin is absorbed and stacking faults are emitted when interacting for low misorientation angles (up to 30°) while the lateral interaction results in twin transmission, nucleation of a {$$11\bar12$$} twin, and emission of I₂ stacking faults. Finally, comparisons between twin interactions with symmetric and asymmetric tilt GBs with different GB structures show similar outcomes.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1827576

Report Number(s):: LA-UR--20-29595

Journal Information:: Materialia, Journal Name: Materialia Vol. 20; ISSN 2589-1529

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (60)

In situ TEM nanoindentation and dislocation-grain boundary interactions: a tribute to David Brandon De Hosson, Jeff T. M.; Soer, Wouter A.; Minor, Andrew M. Journal of Materials Science, Vol. 41, Issue 23 https://doi.org/10.1007/s10853-006-0472-2	journal	December 2006
Anomalous slip in an FCC system Lee, T. C.; Robertson, I. M.; Birnbaum, H. K. Ultramicroscopy, Vol. 29, Issue 1-4 https://doi.org/10.1016/0304-3991(89)90248-9	journal	May 1989
Dislocations in interfaces in the h.c.p. metals—I. Defects formed by absorption of crystal dislocations Serra, A.; Bacon, D. J.; Pond, R. C. Acta Materialia, Vol. 47, Issue 5 https://doi.org/10.1016/S1359-6454(99)00016-6	journal	March 1999
Dislocations in interfaces in the h.c.p. metals—II. Mechanisms of defect mobility under stress Pond, R. C.; Serra, A.; Bacon, D. J. Acta Materialia, Vol. 47, Issue 5 https://doi.org/10.1016/S1359-6454(99)00017-8	journal	March 1999
Dislocation–grain boundary interaction in 〈111〉 textured thin metal films Bachurin, D. V.; Weygand, D.; Gumbsch, P. Acta Materialia, Vol. 58, Issue 16 https://doi.org/10.1016/j.actamat.2010.05.037	journal	September 2010
The role of strain accommodation during the variant selection of primary twins in magnesium Jonas, John J.; Mu, Sijia; Al-Samman, Talal Acta Materialia, Vol. 59, Issue 5 https://doi.org/10.1016/j.actamat.2010.12.005	journal	March 2011
Yield point elongation due to twinning in a magnesium alloy Barnett, Matthew R.; Nave, Mark D.; Ghaderi, Alireza Acta Materialia, Vol. 60, Issue 4 https://doi.org/10.1016/j.actamat.2011.11.022	journal	February 2012
Three-dimensional investigation of grain boundary–twin interactions in a Mg AZ31 alloy by electron backscatter diffraction and continuum modeling Fernández, A.; Jérusalem, A.; Gutiérrez-Urrutia, I. Acta Materialia, Vol. 61, Issue 20 https://doi.org/10.1016/j.actamat.2013.09.005	journal	December 2013
The roles of grain boundary dislocations and disclinations in the nucleation of {102} twinning Barrett, Christopher D.; El Kadiri, Haitham Acta Materialia, Vol. 63 https://doi.org/10.1016/j.actamat.2013.09.012	journal	January 2014
Impact of deformation faceting on {101¯2},{101¯1} and {101¯3} embryonic twin nucleation in hexagonal close-packed metals Barrett, Christopher D.; El Kadiri, Haitham Acta Materialia, Vol. 70 https://doi.org/10.1016/j.actamat.2014.02.018	journal	May 2014
The effect of high yttrium solute concentration on the twinning behaviour of magnesium alloys Stanford, N.; Marceau, R. K. W.; Barnett, M. R. Acta Materialia, Vol. 82 https://doi.org/10.1016/j.actamat.2014.09.022	journal	January 2015
Why are { 10 1 ¯ 2 } twins profuse in magnesium? El Kadiri, Haitham; Barrett, Christopher D.; Wang, Jian Acta Materialia, Vol. 85 https://doi.org/10.1016/j.actamat.2014.11.033	journal	February 2015
Nucleation and propagation of { 1 0 1 ¯ 2 } twins in AZ31 magnesium alloy Khosravani, A.; Fullwood, D. T.; Adams, B. L. Acta Materialia, Vol. 100 https://doi.org/10.1016/j.actamat.2015.08.024	journal	November 2015
Experimentally quantifying critical stresses associated with basal slip and twinning in magnesium using micropillars Liu, Y.; Li, N.; Arul Kumar, M. Acta Materialia, Vol. 135 https://doi.org/10.1016/j.actamat.2017.06.008	journal	August 2017
Atomistic simulations of interaction between basal dislocations and three-dimensional twins in magnesium Gong, Mingyu; Liu, Guisen; Wang, Jian Acta Materialia, Vol. 155 https://doi.org/10.1016/j.actamat.2018.05.066	journal	August 2018
Structural characteristics of { 1 ¯ 012 } non-cozone twin-twin interactions in magnesium Gong, Mingyu; Xu, Shun; Jiang, Yanyao Acta Materialia, Vol. 159 https://doi.org/10.1016/j.actamat.2018.08.004	journal	October 2018
Statistical analysis of twin/grain boundary interactions in pure rhenium Kacher, Josh; Sabisch, Julian E.; Minor, Andrew M. Acta Materialia, Vol. 173 https://doi.org/10.1016/j.actamat.2019.04.051	journal	July 2019
Formation and stability of long basal-prismatic facets in Mg Dang, Khanh; Wang, Shujuan; Gong, Mingyu Acta Materialia, Vol. 185 https://doi.org/10.1016/j.actamat.2019.11.070	journal	February 2020
Formation of { 1 1 2 ¯ 1 } twins from I1-type stacking faults in Mg: A molecular dynamics study Matsubara, Kazuki; Kimizuka, Hajime; Ogata, Shigenobu Computational Materials Science, Vol. 122 https://doi.org/10.1016/j.commatsci.2016.05.033	journal	September 2016
An atomic perspective on twin transmission in magnesium Li, Zhe; Xu, Ben; Liu, Wei Computational Materials Science, Vol. 154 https://doi.org/10.1016/j.commatsci.2018.07.046	journal	November 2018
Insights on slip transmission at grain boundaries from atomistic simulations Spearot, Douglas E.; Sangid, Michael D. Current Opinion in Solid State and Materials Science, Vol. 18, Issue 4 https://doi.org/10.1016/j.cossms.2014.04.001	journal	August 2014
An integrated crystal plasticity–phase field model for spatially resolved twin nucleation, propagation, and growth in hexagonal materials Liu, C.; Shanthraj, P.; Diehl, M. International Journal of Plasticity, Vol. 106 https://doi.org/10.1016/j.ijplas.2018.03.009	journal	July 2018
Interaction between a { 10 1 ‾ 2 } twin boundary and grain boundaries in magnesium Tang, Jing; Fan, Haidong; Wei, Dean International Journal of Plasticity, Vol. 126 https://doi.org/10.1016/j.ijplas.2019.10.001	journal	March 2020
Effect of microstructure on the nucleation of deformation twins in polycrystalline high-purity magnesium: A multi-scale modeling study Beyerlein, I. J.; McCabe, R. J.; Tomé, C. N. Journal of the Mechanics and Physics of Solids, Vol. 59, Issue 5 https://doi.org/10.1016/j.jmps.2011.02.007	journal	May 2011
Towards understanding twinning behavior near fracture surface in magnesium Li, Hao; Zeng, Qinghui; Yang, Pengfei Journal of Materials Science & Technology, Vol. 43 https://doi.org/10.1016/j.jmst.2020.01.007	journal	April 2020
Quantifying elastic strain near coherent twin interface in magnesium with nanometric resolution Chen, J. S.; Liu, Y.; McCabe, R. J. Materials Characterization, Vol. 160 https://doi.org/10.1016/j.matchar.2019.110082	journal	February 2020
Strain compatibility effect on the variant selection of connected twins in magnesium Guo, Changfa; Xin, Renlong; Xu, Jianbin Materials & Design, Vol. 76 https://doi.org/10.1016/j.matdes.2015.03.041	journal	July 2015
On the 10 1 ̅ 2 twinning growth mechanism in hexagonal close-packed metals Tu, Jian; Zhang, Songquan Materials & Design, Vol. 96 https://doi.org/10.1016/j.matdes.2016.02.002	journal	April 2016
Quantitative prediction of grain boundary misorientation effect on twin transmission in hexagonal metals Song, Xiao; Luo, Jinru; Shi, Zhangzhi Materials & Design, Vol. 192 https://doi.org/10.1016/j.matdes.2020.108745	journal	July 2020
Structure and kinetics of three-dimensional defects on the { 10 1 ¯ 2 } twin boundary in magnesium: Atomistic and phase-field simulations Spearot, Douglas E.; Taupin, Vincent; Dang, Khanh Mechanics of Materials, Vol. 143 https://doi.org/10.1016/j.mechmat.2020.103314	journal	April 2020
Disconnections and other defects associated with twin interfaces Hirth, J. P.; Wang, J.; Tomé, C. N. Progress in Materials Science, Vol. 83 https://doi.org/10.1016/j.pmatsci.2016.07.003	journal	October 2016
First-principles calculations of twin-boundary and stacking-fault energies in magnesium Wang, Y.; Chen, L. -Q.; Liu, Z. -K. Scripta Materialia, Vol. 62, Issue 9 https://doi.org/10.1016/j.scriptamat.2010.01.014	journal	May 2010
Twin boundaries showing very large deviations from the twinning plane Zhang, X. Y.; Li, B.; Wu, X. L. Scripta Materialia, Vol. 67, Issue 10 https://doi.org/10.1016/j.scriptamat.2012.08.012	journal	November 2012
On the importance of prismatic/basal interfaces in the growth of twins in hexagonal close packed crystals Xu, B.; Capolungo, L.; Rodney, D. Scripta Materialia, Vol. 68, Issue 11 https://doi.org/10.1016/j.scriptamat.2013.02.023	journal	June 2013
Interfacial structure of { 1 0 1 ‾ 2 } twin tip in deformed magnesium alloy Sun, Q.; Zhang, X. Y.; Ren, Y. Scripta Materialia, Vol. 90-91 https://doi.org/10.1016/j.scriptamat.2014.07.012	journal	November 2014
Challenges in the prediction of twin transmission at grain boundaries in a magnesium alloy Hong, X.; Godfrey, A.; Liu, W. Scripta Materialia, Vol. 123 https://doi.org/10.1016/j.scriptamat.2016.05.044	journal	October 2016
Grain neighbour effects on twin transmission in hexagonal close-packed materials Arul Kumar, M.; Beyerlein, I. J.; McCabe, R. J. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13826	journal	December 2016
Twinning-like lattice reorientation without a crystallographic twinning plane Liu, Bo-Yu; Wang, Jian; Li, Bin Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4297	journal	February 2014
Three-dimensional character of the deformation twin in magnesium Liu, Y.; Tang, P. Z.; Gong, M. Y. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10573-7	journal	July 2019
Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg Pei, Zongrui; Zhang, Xie; Hickel, Tilmann npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0010-6	journal	February 2017
Characterizing the role of adjoining twins at grain boundaries in hexagonal close packed materials Arul Kumar, M.; Capolungo, L.; McCabe, R. J. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-40615-5	journal	March 2019
Hoover NPT dynamics for systems varying in shape and size Melchionna, Simone; Ciccotti, Giovanni; Lee Holian, Brad Molecular Physics, Vol. 78, Issue 3 https://doi.org/10.1080/00268979300100371	journal	February 1993
The displacement field of a triangular dislocation loop Barnett, D. M. Philosophical Magazine A, Vol. 51, Issue 3 https://doi.org/10.1080/01418618508237562	journal	March 1985
A new model for {10 1 2} twin growth in hcp metals Serra, A.; Bacon, D. J. Philosophical Magazine A, Vol. 73, Issue 2 https://doi.org/10.1080/01418619608244386	journal	February 1996
The displacement field of a triangular dislocation loop–a correction with commentary Barnett, D. M.; Balluffi, R. W. Philosophical Magazine Letters, Vol. 87, Issue 12 https://doi.org/10.1080/09500830701601748	journal	December 2007
Observation of {11 2 1} twinning in a Mg-based alloy Stanford, N. Philosophical Magazine Letters, Vol. 88, Issue 5 https://doi.org/10.1080/09500830802070793	journal	May 2008
Statistical analyses of deformation twinning in magnesium Beyerlein, I. J.; Capolungo, L.; Marshall, P. E. Philosophical Magazine, Vol. 90, Issue 16 https://doi.org/10.1080/14786431003630835	journal	May 2010
Characterization of the matrix–twin interface of a (101̄2) twin during growth Ostapovets, Andriy; Serra, Anna Philosophical Magazine, Vol. 94, Issue 25 https://doi.org/10.1080/14786435.2014.933906	journal	July 2014
Twinning and De-twinning via Glide and Climb of Twinning Dislocations along Serrated Coherent Twin Boundaries in Hexagonal-close-packed Metals Wang, J.; Liu, L.; Tomé, C. N. Materials Research Letters, Vol. 1, Issue 2 https://doi.org/10.1080/21663831.2013.779601	journal	February 2013
Pure-Shuffle Nucleation of Deformation Twins in Hexagonal-Close-Packed Metals Wang, J.; Yadav, S. K.; Hirth, J. P. Materials Research Letters, Vol. 1, Issue 3 https://doi.org/10.1080/21663831.2013.792019	journal	September 2013
Atomic-Scale Comparison Between Twin Growth Mechanisms in Magnesium Leclercq, L.; Capolungo, L.; Rodney, D. Materials Research Letters, Vol. 2, Issue 3 https://doi.org/10.1080/21663831.2014.880548	journal	February 2014
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
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
Twinning disconnections and basal–prismatic twin boundary in magnesium Ostapovets, A.; Gröger, R. Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 2 https://doi.org/10.1088/0965-0393/22/2/025015	journal	January 2014
Magnesium interatomic potential for simulating plasticity and fracture phenomena Wu, Z.; Francis, M. F.; Curtin, W. A. Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 1 https://doi.org/10.1088/0965-0393/23/1/015004	journal	December 2014
Atomistic Modeling of Grain Boundaries and Dislocation Processes in Metallic Polycrystalline Materials Spearot, Douglas E.; McDowell, David L. Journal of Engineering Materials and Technology, Vol. 131, Issue 4 https://doi.org/10.1115/1.3183776	journal	August 2009
Characteristic boundaries associated with three-dimensional twins in hexagonal metals Wang, Shujuan; Gong, Mingyu; McCabe, Rodney J. Science Advances, Vol. 6, Issue 28 https://doi.org/10.1126/sciadv.aaz2600	journal	July 2020
Growth Twins and Deformation Twins in Metals Beyerlein, Irene J.; Zhang, Xinghang; Misra, Amit Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113304	journal	July 2014
GD3: generalized discrete defect dynamics Capolungo, Laurent; Taupin, Vincent Materials Theory, Vol. 3, Issue 1 https://doi.org/10.1186/s41313-018-0013-9	journal	January 2019
Origin of the Anomalous {10\\bar12} Twinning during Tensile Deformation of Mg Alloy Sheet Koike, J.; Sato, Y.; Ando, D. MATERIALS TRANSACTIONS, Vol. 49, Issue 12 https://doi.org/10.2320/matertrans.MRA2008283	journal	January 2008

Similar Records

Numerical and experimental characterization of twin transmission across grain boundaries along the forward and lateral directions

Journal Article · Thu Apr 28 00:00:00 EDT 2022 · Materialia · OSTI ID:1867178

Grain boundary slip – twin transmission in titanium

Journal Article · Sat Nov 26 23:00:00 EST 2022 · Acta Materialia · OSTI ID:1902099

Related Subjects

36 MATERIALS SCIENCE
HCP metals
Magnesium
Twin Transmission
Twinning

Atomistic and phase field simulations of three dimensional interactions of {$$10\bar12$$} twins with grain boundaries in Mg: twin transmission and dislocation emission

Citation Formats

References (60)

Similar Records

Related Subjects