Dislocation mediated alignment during metal nanoparticle coalescence
Abstract
Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leading to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined inmore »
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Univ. of California, Davis, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1332467
- Alternate Identifier(s):
- OSTI ID: 1397744
- Report Number(s):
- LLNL-JRNL-695366
Journal ID: ISSN 1359-6454
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: C; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; nanoparticle coalescence; nanoparticle sintering; dislocations; twinning; oriented attachment
Citation Formats
Lange, A. P., Samanta, A., Majidi, H., Mahajan, S., Ging, J., Olson, T. Y., van Benthem, K., and Elhadj, S. Dislocation mediated alignment during metal nanoparticle coalescence. United States: N. p., 2016.
Web. doi:10.1016/j.actamat.2016.08.061.
Lange, A. P., Samanta, A., Majidi, H., Mahajan, S., Ging, J., Olson, T. Y., van Benthem, K., & Elhadj, S. Dislocation mediated alignment during metal nanoparticle coalescence. United States. https://doi.org/10.1016/j.actamat.2016.08.061
Lange, A. P., Samanta, A., Majidi, H., Mahajan, S., Ging, J., Olson, T. Y., van Benthem, K., and Elhadj, S. 2016.
"Dislocation mediated alignment during metal nanoparticle coalescence". United States. https://doi.org/10.1016/j.actamat.2016.08.061. https://www.osti.gov/servlets/purl/1332467.
@article{osti_1332467,
title = {Dislocation mediated alignment during metal nanoparticle coalescence},
author = {Lange, A. P. and Samanta, A. and Majidi, H. and Mahajan, S. and Ging, J. and Olson, T. Y. and van Benthem, K. and Elhadj, S.},
abstractNote = {Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leading to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results presented here and elsewhere.},
doi = {10.1016/j.actamat.2016.08.061},
url = {https://www.osti.gov/biblio/1332467},
journal = {Acta Materialia},
issn = {1359-6454},
number = C,
volume = 120,
place = {United States},
year = {Tue Sep 13 00:00:00 EDT 2016},
month = {Tue Sep 13 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Crystallization by particle attachment in synthetic, biogenic, and geologic environments
journal, July 2015
- De Yoreo, J. J.; Gilbert, P. U. P. A.; Sommerdijk, N. A. J. M.
- Science, Vol. 349, Issue 6247
Direction-Specific Interactions Control Crystal Growth by Oriented Attachment
journal, May 2012
- Li, D.; Nielsen, M. H.; Lee, J. R. I.
- Science, Vol. 336, Issue 6084
Bonding Pathways of Gold Nanocrystals in Solution
journal, October 2014
- Aabdin, Zainul; Lu, Jingyu; Zhu, Xi
- Nano Letters, Vol. 14, Issue 11
Real-Time Imaging of Pt3Fe Nanorod Growth in Solution
journal, May 2012
- Liao, H. -G.; Cui, L.; Whitelam, S.
- Science, Vol. 336, Issue 6084
Thermodynamics of Densification: I, Sintering of Simple Particle Arrays, Equilibrium Configurations, Pore Stability, and Shrinkage
journal, May 1989
- Kellett, Bruce J.; Lange, F. F.
- Journal of the American Ceramic Society, Vol. 72, Issue 5
Thermodynamics of Densification: II, Grain Growth in Porous Compacts and Relation to Densification
journal, May 1989
- Lange, F. F.; Kellett*, Bruce J.
- Journal of the American Ceramic Society, Vol. 72, Issue 5
Interaction Potentials of Anisotropic Nanocrystals from the Trajectory Sampling of Particle Motion using in Situ Liquid Phase Transmission Electron Microscopy
journal, March 2015
- Chen, Qian; Cho, Hoduk; Manthiram, Karthish
- ACS Central Science, Vol. 1, Issue 1
New insights into the growth mechanism and surface structure of palladium nanocrystals
journal, March 2010
- Lim, Byungkwon; Kobayashi, Hirokazu; Camargo, Pedro H. C.
- Nano Research, Vol. 3, Issue 3
Sintering of Passivated Gold Nanoparticles under the Electron Beam
journal, March 2006
- Chen, Yu; Palmer, Richard E.; Wilcoxon, Jess P.
- Langmuir, Vol. 22, Issue 6
Imperfect Oriented Attachment: Dislocation Generation in Defect-Free Nanocrystals
journal, August 1998
- Penn, R. Lee; Banfield, Jillian F.
- Science, Vol. 281, Issue 5379, p. 969-971
Ultrafine Single-Crystalline Gold Nanowire Arrays by Oriented Attachment
journal, July 2007
- Halder, A.; Ravishankar, N.
- Advanced Materials, Vol. 19, Issue 14
Sintering processes of two nanoparticles: A study by molecular dynamics simulations
journal, January 1996
- Zhu, Huilong
- Philosophical Magazine Letters, Vol. 73, Issue 1
Coalescence-induced crystallisation wave in Pd nanoparticles
journal, July 2014
- Grammatikopoulos, Panagiotis; Cassidy, Cathal; Singh, Vidyadhar
- Scientific Reports, Vol. 4, Issue 1
Molecular dynamics simulation of the formation of twin boundaries during agglomeration of nanoparticles
journal, February 2010
- Kar’kin, I. N.; Gornostyrev, Yu. N.; Kar’kina, L. E.
- Physics of the Solid State, Vol. 52, Issue 2
The crystal structures of sintered copper nanoparticles: A molecular dynamics study
journal, August 2013
- Cheng, Bingqing; Ngan, Alfonso H. W.
- International Journal of Plasticity, Vol. 47
Simple N -body potentials for the noble metals and nickel
journal, December 1987
- Ackland, G. J.; Tichy, G.; Vitek, V.
- Philosophical Magazine A, Vol. 56, Issue 6
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009
- Stukowski, Alexander
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1
Automated identification and indexing of dislocations in crystal interfaces
journal, October 2012
- Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios
- Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 8
Observation of Transient Structural-Transformation Dynamics in a Cu2S Nanorod
journal, July 2011
- Zheng, H.; Rivest, J. B.; Miller, T. A.
- Science, Vol. 333, Issue 6039
Plasmonic Nanobilliards: Controlling Nanoparticle Movement Using Forces Induced by Swift Electrons
journal, August 2011
- Batson, P. E.; Reyes-Coronado, A.; Barrera, R. G.
- Nano Letters, Vol. 11, Issue 8
Designing PbSe Nanowires and Nanorings through Oriented Attachment of Nanoparticles
journal, May 2005
- Cho, Kyung-Sang; Talapin, Dmitri V.; Gaschler, Wolfgang
- Journal of the American Chemical Society, Vol. 127, Issue 19
Effect of surface carbon coating on sintering of silver nanoparticles: in situ TEM observations
journal, January 2014
- Asoro, M. A.; Kovar, D.; Ferreira, P. J.
- Chem. Commun., Vol. 50, Issue 37
Surface energy and work function of fcc and bcc crystals: Density functional study
journal, December 2014
- Wang, Jian; Wang, Shao-Qing
- Surface Science, Vol. 630
Works referencing / citing this record:
Computational Modeling of Nanoparticle Coalescence
journal, March 2019
- Grammatikopoulos, Panagiotis; Sowwan, Mukhles; Kioseoglou, Joseph
- Advanced Theory and Simulations, Vol. 2, Issue 6
Defective crystalline molybdenum phosphides as bifunctional catalysts for hydrogen evolution and hydrazine oxidation reactions during water splitting
journal, January 2019
- Gao, Yan; Wang, Qiang; He, Ting
- Inorganic Chemistry Frontiers, Vol. 6, Issue 10