Atomistic simulations of dislocation pileup: Grain boundaries interaction

Wang, Jian

doi:10.1007/s11837-015-1454-0

Atomistic simulations of dislocation pileup: Grain boundaries interaction

Journal Article · Wed May 27 00:00:00 EDT 2015 · JOM. Journal of the Minerals, Metals & Materials Society

DOI:https://doi.org/10.1007/s11837-015-1454-0· OSTI ID:1246365

Wang, Jian ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Here, using molecular dynamics (MD) simulations, we studied the dislocation pileup–grain boundary (GB) interactions. Two Σ11 asymmetrical tilt grain boundaries in Al are studied to explore the influence of orientation relationship and interface structure on dislocation activities at grain boundaries. To mimic the reality of a dislocation pileup in a coarse-grained polycrystalline, we optimized the dislocation population in MD simulations and developed a predict-correct method to create a dislocation pileup in MD simulations. MD simulations explored several kinetic processes of dislocations–GB reactions: grain boundary sliding, grain boundary migration, slip transmission, dislocation reflection, reconstruction of grain boundary, and the correlation of these kinetic processes with the available slip systems across the GB and atomic structures of the GB.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1246365

Report Number(s):: LA-UR--15-25413; PII: 1454

Journal Information:: JOM. Journal of the Minerals, Metals & Materials Society, Journal Name: JOM. Journal of the Minerals, Metals & Materials Society Journal Issue: 7 Vol. 67; ISSN 1047-4838

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

References (37)

Verteilung von Versetzungen im statischen Gleichgewicht Leibfried, G. Zeitschrift f�r Physik, Vol. 130, Issue 2 https://doi.org/10.1007/BF01337695	journal	April 1951
Atomic Structures of $$ [0\bar{1}10] $$ Symmetric Tilt Grain Boundaries in Hexagonal Close-Packed (hcp) Crystals Wang, Jian; Beyerlein, Irene J. Metallurgical and Materials Transactions A, Vol. 43, Issue 10 https://doi.org/10.1007/s11661-012-1177-6	journal	May 2012
On grain boundary dislocations and ledges Hirth, J. P.; Balluffi, R. W. Acta Metallurgica, Vol. 21, Issue 7 https://doi.org/10.1016/0001-6160(73)90150-8	journal	July 1973
Defect structures in grain boundaries Hirth, J. P. Acta Metallurgica, Vol. 22, Issue 8 https://doi.org/10.1016/0001-6160(74)90027-3	journal	August 1974
Dislocations, steps and disconnections at interfaces Hirth, J. P. Journal of Physics and Chemistry of Solids, Vol. 55, Issue 10 https://doi.org/10.1016/0022-3697(94)90118-X	journal	October 1994
Defect structures in grain boundaries Hirth, J. P. Scripta Metallurgica, Vol. 8, Issue 4 https://doi.org/10.1016/0036-9748(74)90154-9	journal	April 1974
Stress induced grain boundary motion Winning, M.; Gottstein, G.; Shvindlerman, L. S. Acta Materialia, Vol. 49, Issue 2 https://doi.org/10.1016/S1359-6454(00)00321-9	journal	January 2001
On the mechanisms of grain boundary migration Winning, M.; Gottstein, G.; Shvindlerman, L. S. Acta Materialia, Vol. 50, Issue 2 https://doi.org/10.1016/S1359-6454(01)00343-3	journal	January 2002
Steps, dislocations and disconnections as interface defects relating to structure and phase transformations Hirth, J. P.; Pond, R. C. Acta Materialia, Vol. 44, Issue 12 https://doi.org/10.1016/S1359-6454(96)00132-2	journal	December 1996
High-temperature grain boundary sliding behavior and grain boundary energy in cubic zirconia bicrystals Yoshida, Hidehiro; Yokoyama, Kenji; Shibata, Naoya Acta Materialia, Vol. 52, Issue 8 https://doi.org/10.1016/j.actamat.2004.01.026	journal	May 2004
A unified approach to motion of grain boundaries, relative tangential translation along grain boundaries, and grain rotation Cahn, John W.; Taylor, Jean E. Acta Materialia, Vol. 52, Issue 16 https://doi.org/10.1016/j.actamat.2004.02.048	journal	September 2004
Transition between low and high angle grain boundaries Winning, Myrjam; Rollett, Anthony D. Acta Materialia, Vol. 53, Issue 10 https://doi.org/10.1016/j.actamat.2005.03.005	journal	June 2005
Coupling grain boundary motion to shear deformation Cahn, John W.; Mishin, Yuri; Suzuki, Akira Acta Materialia, Vol. 54, Issue 19 https://doi.org/10.1016/j.actamat.2006.08.004	journal	November 2006
Low angle tilt boundary migration coupled to shear deformation Molodov, D.; Ivanov, V.; Gottstein, G. Acta Materialia, Vol. 55, Issue 5 https://doi.org/10.1016/j.actamat.2006.10.045	journal	March 2007
Atomistic simulations of the shear strength and sliding mechanisms of copper–niobium interfaces Wang, J.; Hoagland, R. G.; Hirth, J. P. Acta Materialia, Vol. 56, Issue 13 https://doi.org/10.1016/j.actamat.2008.03.003	journal	August 2008
Atomistic modeling of the interaction of glide dislocations with “weak” interfaces Wang, J.; Hoagland, R. G.; Hirth, J. P. Acta Materialia, Vol. 56, Issue 19 https://doi.org/10.1016/j.actamat.2008.07.041	journal	November 2008
Rotational partitioning at two-phase interfaces Wang, J.; Hirth, J. P.; Pond, R. C. Acta Materialia, Vol. 59, Issue 1 https://doi.org/10.1016/j.actamat.2010.09.028	journal	January 2011
Interface structure and the inception of plasticity in Nb/NbC nanolayered composites Salehinia, I.; Shao, S.; Wang, J. Acta Materialia, Vol. 86 https://doi.org/10.1016/j.actamat.2014.12.026	journal	March 2015
An overview of interface-dominated deformation mechanisms in metallic multilayers Wang, J.; Misra, A. Current Opinion in Solid State and Materials Science, Vol. 15, Issue 1 https://doi.org/10.1016/j.cossms.2010.09.002	journal	February 2011
Strain hardening in nanolayered thin films Wang, J.; Misra, A. Current Opinion in Solid State and Materials Science, Vol. 18, Issue 1 https://doi.org/10.1016/j.cossms.2013.10.003	journal	February 2014
Interface defects, reference spaces and the Frank–Bilby equation Hirth, J. P.; Pond, R. C.; Hoagland, R. G. Progress in Materials Science, Vol. 58, Issue 5 https://doi.org/10.1016/j.pmatsci.2012.10.002	journal	June 2013
In situ nanoindentation study on plasticity and work hardening in aluminium with incoherent twin boundaries Bufford, D.; Liu, Y.; Wang, J. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5864	journal	September 2014
Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces Shao, Shuai; Wang, Jian; Misra, Amit Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02448	journal	August 2013
In situ Nanoindentation Study of Plastic Co-deformation in Al-TiN Nanocomposites Li, N.; Wang, H.; Misra, A. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06633	journal	October 2014
Dislocation structures of Σ3 {112} twin boundaries in face centered cubic metals Wang, J.; Anderoglu, O.; Hirth, J. P. Applied Physics Letters, Vol. 95, Issue 2 https://doi.org/10.1063/1.3176979	journal	July 2009
Atomic structure variations of mechanically stable fcc-bcc interfaces Kang, K.; Wang, J.; Beyerlein, I. J. Journal of Applied Physics, Vol. 111, Issue 5 https://doi.org/10.1063/1.3693015	journal	March 2012
Minimum energy structures of faceted, incoherent interfaces Kang, K.; Wang, J.; Zheng, S. J. Journal of Applied Physics, Vol. 112, Issue 7 https://doi.org/10.1063/1.4755789	journal	October 2012
Energy minimization mechanisms of semi-coherent interfaces Shao, Shuai; Wang, J.; Misra, Amit Journal of Applied Physics, Vol. 116, Issue 2 https://doi.org/10.1063/1.4889927	journal	July 2014
LXXXII. Edge dislocations in anisotropic materials Eshelby, J. D. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 40, Issue 308 https://doi.org/10.1080/14786444908561420	journal	September 1949
XLI. The equilibrium of linear arrays of dislocations. Eshelby, J. D.; Frank, F. C.; Nabarro, F. R. N. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 42, Issue 327 https://doi.org/10.1080/14786445108561060	journal	April 1951
An image force theorem for dislocations in anisotropic bicrystals Barnett, D. M.; Lothe, J. Journal of Physics F: Metal Physics, Vol. 4, Issue 10 https://doi.org/10.1088/0305-4608/4/10/010	journal	October 1974
The Deformation and Ageing of Mild Steel: III Discussion of Results Hall, E. O. Proceedings of the Physical Society. Section B, Vol. 64, Issue 9 https://doi.org/10.1088/0370-1301/64/9/303	journal	September 1951
Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy Liu, Xiang-Yang; Ercolessi, Furio; Adams, James B. Modelling and Simulation in Materials Science and Engineering, Vol. 12, Issue 4 https://doi.org/10.1088/0965-0393/12/4/007	journal	May 2004
Atomic structures of symmetric tilt grain boundaries in hexagonal close packed (hcp) crystals Wang, J.; Beyerlein, I. J. Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 2 https://doi.org/10.1088/0965-0393/20/2/024002	journal	February 2012
Shear response of Σ 3 { 112 } twin boundaries in face-centered-cubic metals Wang, J.; Misra, A.; Hirth, J. P. Physical Review B, Vol. 83, Issue 6 https://doi.org/10.1103/PhysRevB.83.064106	journal	February 2011
Atomic Mechanisms of Grain Boundary Motion Suzuki, A.; Mishin, Yuri M. Materials Science Forum https://doi.org/10.4028/0-87849-980-6.157	book	December 2005
Atomic Mechanisms of Grain Boundary Motion Suzuki, A.; Mishin, Yuri M. Materials Science Forum, Vol. 502 https://doi.org/10.4028/www.scientific.net/MSF.502.157	journal	December 2005

Cited By (9)

High-velocity projectile impact induced 9R phase in ultrafine-grained aluminium Xue, Sichuang; Fan, Zhe; Lawal, Olawale B. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01729-4	journal	November 2017
A quantitative study of stress fields ahead of a slip band blocked by a grain boundary in unalloyed magnesium Andani, Mohsen Taheri; Lakshmanan, Aaditya; Karamooz-Ravari, Mohammadreza Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-59684-y	journal	February 2020
Comparing EAM Potentials to Model Slip Transfer of Sequential Mixed Character Dislocations Across Two Symmetric Tilt Grain Boundaries in Ni Xu, Shuozhi; Xiong, Liming; Chen, Youping JOM, Vol. 69, Issue 5 https://doi.org/10.1007/s11837-017-2302-1	journal	March 2017
Sequential slip transfer of mixed-character dislocations across Σ3 coherent twin boundary in FCC metals: a concurrent atomistic-continuum study Xu, Shuozhi; Xiong, Liming; Chen, Youping npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2015.16	journal	January 2016
Interaction of dislocation pile-up with a low-angle tilt boundary: a discrete dislocation dynamics study Kapoor, Rajeev; Verdhan, Naisheel Philosophical Magazine, Vol. 97, Issue 7 https://doi.org/10.1080/14786435.2016.1266102	journal	December 2016
A computational approach towards modelling dislocation transmission across phase boundaries Bormann, F.; Peerlings, R. H. J.; Geers, M. G. D. Philosophical Magazine, Vol. 99, Issue 17 https://doi.org/10.1080/14786435.2019.1612961	journal	May 2019
Strength and plasticity of nanolaminated materials Wang, Jian; Zhou, Qing; Shao, Shuai Materials Research Letters, Vol. 5, Issue 1 https://doi.org/10.1080/21663831.2016.1225321	journal	July 2016
Advances in In situ microfracture experimentation techniques: A case of nanoscale metal–metal multilayered materials Anwar Ali, Hashina Parveen; Budiman, Arief Journal of Materials Research, Vol. 34, Issue 9 https://doi.org/10.1557/jmr.2019.75	journal	March 2019
A computational approach towards modelling dislocation transmission across phase boundaries Bormann, F.; Peerlings, R. H. J.; Geers, M. G. D. RWTH Aachen University https://doi.org/10.18154/rwth-2019-05476	text	January 2019