Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment

Lange, Andrew P.; Samanta, Amit; Olson, Tammy Y.; Elhadj, Selim

doi:10.1002/smll.202001423

Title: Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment

Journal Article · Tue Jun 09 00:00:00 EDT 2020 · Small

DOI:https://doi.org/10.1002/smll.202001423· OSTI ID:1656958

^[1]; Samanta, Amit ^[1]; Olson, Tammy Y. ^[1]; Elhadj, Selim ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation then rotate to remove adjoining grain boundaries, the underlying atomistic pathways for this “Imperfect OA” process remain the subject of debate. In this paper, molecular dynamics and in situ TEM were used to probe the crystallographic evolution of up to 30 gold and copper nanoparticles during aggregation. It was found that Imperfect OA occurs because (1) grain boundaries become quantized when their size is comparable to the separation between constituent dislocations and (2) kinetic barriers associated with the glide of grain boundary dislocations are small. In support of these findings, TEM experiments show the formation of a single crystal aggregate after annealing 9 initially misoriented, agglomerated particles with evidence of dislocation slip and twin formation during particle/grain alignment. These observations motivate future work on assembled nanocrystals with tailored defects and call for a revision of Read-Shockley models for grain boundary energies in nanocrystalline materials.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; LDRD 15-ERD-057; AC52‐07NA27344; LDRD 15‐ERD‐057

OSTI ID:: 1656958

Alternate ID(s):: OSTI ID: 1632773

Report Number(s):: LLNL-JRNL-753683; 939854

Journal Information:: Small, Vol. 16, Issue 29; ISSN 1613-6810

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 8 works

Citation information provided by
Web of Science

References (58)

Aggregation-Based Crystal Growth and Microstructure Development in Natural Iron Oxyhydroxide Biomineralization Products Banfield, J. F. Science, Vol. 289, Issue 5480 https://doi.org/10.1126/science.289.5480.751	journal	August 2000
Two‐Dimensional Motion of Idealized Grain Boundaries Mullins, W. W. Journal of Applied Physics, Vol. 27, Issue 8 https://doi.org/10.1063/1.1722511	journal	August 1956
On fitting a gold embedded atom method potential using the force matching method Grochola, Gregory; Russo, Salvy P.; Snook, Ian K. The Journal of Chemical Physics, Vol. 123, Issue 20 https://doi.org/10.1063/1.2124667	journal	November 2005
Theory of diffusion-accommodated grain rotation in columnar polycrystalline microstructures Moldovan, D.; Wolf, D.; Phillpot, S. R. Acta Materialia, Vol. 49, Issue 17 https://doi.org/10.1016/S1359-6454(01)00240-3	journal	October 2001
Stable edge dislocations in finite crystals Kumar, Arun; Subramaniam, Anandh Philosophical Magazine, Vol. 92, Issue 23 https://doi.org/10.1080/14786435.2012.682176	journal	August 2012
Detecting grain rotation at the nanoscale Chen, Bin; Lutker, Katie; Lei, Jialin Proceedings of the National Academy of Sciences, Vol. 111, Issue 9 https://doi.org/10.1073/pnas.1324184111	journal	February 2014
Reversal in the Size Dependence of Grain Rotation Zhou, Xiaoling; Tamura, Nobumichi; Mi, Zhongying Physical Review Letters, Vol. 118, Issue 9 https://doi.org/10.1103/PhysRevLett.118.096101	journal	March 2017
Quantification of Electron Beam Heating Effect in TEM Guo, Hua; Zhou, Panpan; Natelson, Douglas Microscopy and Microanalysis, Vol. 23, Issue S1 https://doi.org/10.1017/S1431927617009497	journal	July 2017
The crystal structures of sintered copper nanoparticles: A molecular dynamics study Cheng, Bingqing; Ngan, Alfonso H. W. International Journal of Plasticity, Vol. 47 https://doi.org/10.1016/j.ijplas.2013.01.006	journal	August 2013
In situ studies of grain growth in thin metal films Nichols, C. S.; Mansuri, C. M.; Townsend, S. J. Acta Metallurgica et Materialia, Vol. 41, Issue 6 https://doi.org/10.1016/0956-7151(93)90206-8	journal	June 1993
Crystallization by particle attachment in synthetic, biogenic, and geologic environments De Yoreo, J. J.; Gilbert, P. U. P. A.; Sommerdijk, N. A. J. M. Science, Vol. 349, Issue 6247 https://doi.org/10.1126/science.aaa6760	journal	July 2015
Simple N -body potentials for the noble metals and nickel Ackland, G. J.; Tichy, G.; Vitek, V. Philosophical Magazine A, Vol. 56, Issue 6 https://doi.org/10.1080/01418618708204485	journal	December 1987
Dislocation Models of Crystal Grain Boundaries Read, W. T.; Shockley, W. Physical Review, Vol. 78, Issue 3 https://doi.org/10.1103/PhysRev.78.275	journal	May 1950
Dislocation mediated alignment during metal nanoparticle coalescence Lange, A. P.; Samanta, A.; Majidi, H. Acta Materialia, Vol. 120 https://doi.org/10.1016/j.actamat.2016.08.061	journal	November 2016
Densification and grain growth during sintering of nanosized particles Fang, Z. Z.; Wang, H. International Materials Reviews, Vol. 53, Issue 6 https://doi.org/10.1179/174328008X353538	journal	November 2008
In situ TEM study of grain growth in nanocrystalline copper thin films Simões, S.; Calinas, R.; Vieira, M. T. Nanotechnology, Vol. 21, Issue 14 https://doi.org/10.1088/0957-4484/21/14/145701	journal	March 2010
Grain rotation in thin films of gold Harris, K. E.; Singh, V. V.; King, A. H. Acta Materialia, Vol. 46, Issue 8 https://doi.org/10.1016/S1359-6454(97)00467-9	journal	May 1998
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
Molecular dynamics simulation of the formation of twin boundaries during agglomeration of nanoparticles Kar’kin, I. N.; Gornostyrev, Yu. N.; Kar’kina, L. E. Physics of the Solid State, Vol. 52, Issue 2 https://doi.org/10.1134/S1063783410020344	journal	February 2010
Crystallographic reorientation and nanoparticle coalescence Theissmann, R.; Fendrich, M.; Zinetullin, R. Physical Review B, Vol. 78, Issue 20 https://doi.org/10.1103/PhysRevB.78.205413	journal	November 2008
Grain growth of uniform boundaries with scaling Mullins, W. W. Acta Materialia, Vol. 46, Issue 17 https://doi.org/10.1016/S1359-6454(98)00259-6	journal	November 1998
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
Scale-Free Intermittent Flow in Crystal Plasticity Dimiduk, D. M. Science, Vol. 312, Issue 5777 https://doi.org/10.1126/science.1123889	journal	May 2006
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Interfacial diffusion aided deformation during nanoindentation Samanta, Amit; E., Weinan AIP Advances, Vol. 6, Issue 7 https://doi.org/10.1063/1.4958299	journal	July 2016
Comparison of phase-field and Potts models for coarsening processes Tikare, V.; Holm, E. A.; Fan, D. Acta Materialia, Vol. 47, Issue 1 https://doi.org/10.1016/S1359-6454(98)00313-9	journal	December 1998
Grain rotation mediated by grain boundary dislocations in nanocrystalline platinum Wang, Lihua; Teng, Jiao; Liu, Pan Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5402	journal	July 2014
Dynamics and Removal Pathway of Edge Dislocations in Imperfectly Attached PbTe Nanocrystal Pairs: Toward Design Rules for Oriented Attachment Ondry, Justin C.; Hauwiller, Matthew R.; Alivisatos, A. Paul ACS Nano, Vol. 12, Issue 4 https://doi.org/10.1021/acsnano.8b00638	journal	February 2018
A read-shockley model for high-angle grain boundaries Wolf, D. Scripta Metallurgica, Vol. 23, Issue 10 https://doi.org/10.1016/0036-9748(89)90348-7	journal	October 1989
BIOMINERALIZATION: Enhanced: Naturally Aligned Nanocrystals Alivisatos, A. P. Science, Vol. 289, Issue 5480 https://doi.org/10.1126/science.289.5480.736	journal	August 2000
Computer simulation of grain growth—I. Kinetics Anderson, M. P.; Srolovitz, D. J.; Grest, G. S. Acta Metallurgica, Vol. 32, Issue 5 https://doi.org/10.1016/0001-6160(84)90151-2	journal	May 1984
Imperfect Oriented Attachment: Dislocation Generation in Defect-Free Nanocrystals Penn, R. Lee; Banfield, Jillian F. Science, Vol. 281, Issue 5379, p. 969-971 https://doi.org/10.1126/science.281.5379.969	journal	August 1998
Investigation of low energy grain boundaries in metals by a sintering technique Herrmann, G.; Gleiter, H.; Bäro, G. Acta Metallurgica, Vol. 24, Issue 4 https://doi.org/10.1016/0001-6160(76)90010-9	journal	April 1976
Understanding and Controlling the Aggregative Growth of Platinum Nanoparticles in Atomic Layer Deposition: An Avenue to Size Selection Grillo, Fabio; Van Bui, Hao; Moulijn, Jacob A. The Journal of Physical Chemistry Letters, Vol. 8, Issue 5 https://doi.org/10.1021/acs.jpclett.6b02978	journal	February 2017
Microscopic mechanisms of equilibrium melting of a solid Samanta, A.; Tuckerman, M. E.; Yu, T. -Q. Science, Vol. 346, Issue 6210 https://doi.org/10.1126/science.1253810	journal	November 2014
Grain growth rate for coupled grain boundary migration and grain rotation in nanocrystalline materials Vuppuluri, Amol; Vedantam, Srikanth Philosophical Magazine Letters, Vol. 96, Issue 9 https://doi.org/10.1080/09500839.2016.1220683	journal	August 2016
Scaling Behavior of Grain-Rotation-Induced Grain Growth Moldovan, Dorel; Yamakov, Vesselin; Wolf, Dieter Physical Review Letters, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevLett.89.206101	journal	October 2002
Interfacial plasticity governs strain rate sensitivity and ductility in nanostructured metals Zhu, T.; Li, J.; Samanta, A. Proceedings of the National Academy of Sciences, Vol. 104, Issue 9 https://doi.org/10.1073/pnas.0611097104	journal	February 2007
In-situ observations of classical grain growth mechanisms during sintering of copper nanoparticles on (001) copper Yeadon, M.; Yang, J. C.; Averback, R. S. Applied Physics Letters, Vol. 71, Issue 12 https://doi.org/10.1063/1.120000	journal	September 1997
Impact of Solution Chemistry and Particle Anisotropy on the Collective Dynamics of Oriented Aggregation Nakouzi, Elias; Soltis, Jennifer A.; Legg, Benjamin A. ACS Nano, Vol. 12, Issue 10 https://doi.org/10.1021/acsnano.8b04909	journal	September 2018
Grain Boundary-Mediated Plasticity in Nanocrystalline Nickel Shan, Z. Science, Vol. 305, Issue 5684 https://doi.org/10.1126/science.1098741	journal	July 2004
Toward a quantitative understanding of mechanical behavior of nanocrystalline metals Dao, M.; Lu, L.; Asaro, R. Acta Materialia, Vol. 55, Issue 12 https://doi.org/10.1016/j.actamat.2007.01.038	journal	July 2007
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
Coalescence-induced crystallisation wave in Pd nanoparticles Grammatikopoulos, Panagiotis; Cassidy, Cathal; Singh, Vidyadhar Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep05779	journal	July 2014
Surface energy and work function of fcc and bcc crystals: Density functional study Wang, Jian; Wang, Shao-Qing Surface Science, Vol. 630 https://doi.org/10.1016/j.susc.2014.08.017	journal	December 2014
Study of energy vs misorientation for grain boundaries in gold by crystallite rotation method—I. [001] Twist boundaries Chan, Siu-Wai; Balluffi, R. W. Acta Metallurgica, Vol. 33, Issue 6 https://doi.org/10.1016/0001-6160(85)90205-6	journal	June 1985
Scaling coefficient for three-dimensional grain coalescence of ZnO on Si(111) Ruth, Marcel; Meier, Cedrik Physical Review B, Vol. 86, Issue 22 https://doi.org/10.1103/PhysRevB.86.224108	journal	December 2012
Insights from in situ and environmental TEM on the oriented attachment of α-Fe ₂ O ₃ nanoparticles during α-Fe ₂ O ₃ nanorod formation Almeida, Trevor P.; Fay, Michael W.; Hansen, Thomas W. CrystEngComm, Vol. 16, Issue 8 https://doi.org/10.1039/C3CE41866A	journal	January 2014
Cooperative material transport during the early stage of sintering Grupp, R.; Nöthe, M.; Kieback, B. Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1300	journal	May 2011
Towards stable catalysts by controlling collective properties of supported metal nanoparticles Prieto, Gonzalo; Zečević, Jovana; Friedrich, Heiner Nature Materials, Vol. 12, Issue 1 https://doi.org/10.1038/nmat3471	journal	November 2012
Sintering processes of two nanoparticles: A study by molecular dynamics simulations Zhu, Huilong Philosophical Magazine Letters, Vol. 73, Issue 1 https://doi.org/10.1080/095008396181073	journal	January 1996
A second report on sintering diagrams Swinkels, F. B.; Ashby, M. F. Acta Metallurgica, Vol. 29, Issue 2 https://doi.org/10.1016/0001-6160(81)90154-1	journal	February 1981
Interatomic Potentials Transferability for Molecular Simulations: A Comparative Study for Platinum, Gold and Silver Rassoulinejad-Mousavi, Seyed Moein; Zhang, Yuwen Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-20375-4	journal	February 2018
Bonding Pathways of Gold Nanocrystals in Solution Aabdin, Zainul; Lu, Jingyu; Zhu, Xi Nano Letters, Vol. 14, Issue 11 https://doi.org/10.1021/nl5032919	journal	October 2014
Nanocluster rotation on Pt surfaces: Twist boundaries Ashkenazy, Yinon; Averback, R. S.; Albe, Karsten Physical Review B, Vol. 64, Issue 20 https://doi.org/10.1103/PhysRevB.64.205409	journal	October 2001
Silver Ions Direct Twin-Plane Formation during the Overgrowth of Single-Crystal Gold Nanoparticles Grzelczak, Marek; Sánchez-Iglesias, Ana; Heidari, Hamed ACS Omega, Vol. 1, Issue 2 https://doi.org/10.1021/acsomega.6b00066	journal	August 2016
Deformation-induced grain rotation and growth in nanocrystalline Ni Wang, Y. B.; Li, B. Q.; Sui, M. L. Applied Physics Letters, Vol. 92, Issue 1 https://doi.org/10.1063/1.2828699	journal	January 2008
Nanoparticle sintering in atomic layer deposition of supported catalysts: Kinetic modeling of the size distribution Grillo, Fabio; Moulijn, Jacob A.; Kreutzer, Michiel T. Catalysis Today, Vol. 316 https://doi.org/10.1016/j.cattod.2018.02.020	journal	October 2018

Similar Records

Quantized grain boundary states controls nanoparticle coalescence during crystallization

Journal Article · Wed Oct 18 00:00:00 EDT 2017 · Proposed Journal Article, unpublished · OSTI ID:1656958

Samanta, A.; Lange, A.; Olson, T.; +1 more

Dislocation mediated alignment during metal nanoparticle coalescence

Journal Article · Tue Sep 13 00:00:00 EDT 2016 · Acta Materialia · OSTI ID:1656958

Lange, A. P.; Samanta, A.; Majidi, H.; +5 more

Effects of Size and Shape on the Tolerances for Misalignment and Probabilities for Successful Oriented Attachment of Nanoparticles

Journal Article · Tue Feb 14 00:00:00 EST 2023 · Langmuir · OSTI ID:1656958

Legg, Benjamin A.; De Yoreo, James J.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment

Citation Formats

References (58)

Similar Records

Related Subjects