Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics
Abstract
Far-from-equilibrium evolution of metallic nanocluster shapes is highly sensitive to the atomistic-level details of surface diffusion for diverse local surface configurations. A stochastic model was developed incorporating realistic values for the multiple diffusion barriers (contrasting previous unrealistic generic prescriptions) based upon insights from homoepitaxial film growth. Kinetic Monte Carlo simulation then elucidates the conversion of Ag nanocubes to Wulff polyhedra mediated by nucleation of new {100} facets, the pinch-off of sufficiently elongated Ag nanorods, and key aspects of sintering for orientationally aligned Ag and Au nanoclusters. In conclusion, the time scale for sintering of Au nanoclusters observed in high-resolution transmission electron microscopy studies was also recovered.
- Authors:
-
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1495405
- Alternate Identifier(s):
- OSTI ID: 1494223
- Report Number(s):
- IS-J-9861
Journal ID: ISSN 2475-9953; PRMHAR
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 2; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Lai, King C., and Evans, James W. Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics. United States: N. p., 2019.
Web. doi:10.1103/PhysRevMaterials.3.026001.
Lai, King C., & Evans, James W. Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics. United States. https://doi.org/10.1103/PhysRevMaterials.3.026001
Lai, King C., and Evans, James W. Mon .
"Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics". United States. https://doi.org/10.1103/PhysRevMaterials.3.026001. https://www.osti.gov/servlets/purl/1495405.
@article{osti_1495405,
title = {Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics},
author = {Lai, King C. and Evans, James W.},
abstractNote = {Far-from-equilibrium evolution of metallic nanocluster shapes is highly sensitive to the atomistic-level details of surface diffusion for diverse local surface configurations. A stochastic model was developed incorporating realistic values for the multiple diffusion barriers (contrasting previous unrealistic generic prescriptions) based upon insights from homoepitaxial film growth. Kinetic Monte Carlo simulation then elucidates the conversion of Ag nanocubes to Wulff polyhedra mediated by nucleation of new {100} facets, the pinch-off of sufficiently elongated Ag nanorods, and key aspects of sintering for orientationally aligned Ag and Au nanoclusters. In conclusion, the time scale for sintering of Au nanoclusters observed in high-resolution transmission electron microscopy studies was also recovered.},
doi = {10.1103/PhysRevMaterials.3.026001},
journal = {Physical Review Materials},
number = 2,
volume = 3,
place = {United States},
year = {Mon Feb 11 00:00:00 EST 2019},
month = {Mon Feb 11 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Curvature Driven Interface Evolution
journal, July 2013
- Garcke, Harald
- Jahresbericht der Deutschen Mathematiker-Vereinigung, Vol. 115, Issue 2
Inertia and driving force of chemical reactions
journal, January 1938
- Evans, M. G.; Polanyi, M.
- Transactions of the Faraday Society, Vol. 34
Kinetic Monte Carlo model of breakup of nanowires into chains of nanoparticles
journal, November 2017
- Gorshkov, Vyacheslav; Privman, Vladimir
- Journal of Applied Physics, Vol. 122, Issue 20
A Unified Description of Attachment-Based Crystal Growth
journal, June 2014
- Zhang, Hengzhong; De Yoreo, James J.; Banfield, Jillian F.
- ACS Nano, Vol. 8, Issue 7
Approaching the low-temperature limit in nucleation and two-dimensional growth of fcc (100) metal films Ag/Ag(100)
journal, October 2002
- Frank, S.; Wedler, H.; Behm, R. J.
- Physical Review B, Vol. 66, Issue 15
Mechanisms of Nucleation and Growth of Nanoparticles in Solution
journal, July 2014
- Thanh, Nguyen T. K.; Maclean, N.; Mahiddine, S.
- Chemical Reviews, Vol. 114, Issue 15
Toward the Synthesis of Sub-15 nm Ag Nanocubes with Sharp Corners and Edges: The Roles of Heterogeneous Nucleation and Surface Capping
journal, February 2016
- Ruditskiy, Aleksey; Xia, Younan
- Journal of the American Chemical Society, Vol. 138, Issue 9
Instability Driven Fragmentation of Nanoscale Fractal Islands
journal, April 2002
- Bréchignac, C.; Cahuzac, Ph.; Carlier, F.
- Physical Review Letters, Vol. 88, Issue 19
Understanding the Thermal Stability of Palladium–Platinum Core–Shell Nanocrystals by In Situ Transmission Electron Microscopy and Density Functional Theory
journal, April 2017
- Vara, Madeline; Roling, Luke T.; Wang, Xue
- ACS Nano, Vol. 11, Issue 5
Morphological Changes of a Surface of Revolution due to Capillarity‐Induced Surface Diffusion
journal, June 1965
- Nichols, F. A.; Mullins, W. W.
- Journal of Applied Physics, Vol. 36, Issue 6
Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach
journal, February 2017
- Li, Lin; Plessow, Philipp N.; Rieger, Michael
- The Journal of Physical Chemistry C, Vol. 121, Issue 8
Kinetics of shape equilibration for two dimensional islands
journal, October 1999
- Jensen, P.; Combe, N.; Larralde, H.
- The European Physical Journal B, Vol. 11, Issue 3
Simulation of surface defects
journal, November 1994
- Stoltze, P.
- Journal of Physics: Condensed Matter, Vol. 6, Issue 45
Ab Initio Thermodynamics and Kinetics for Coalescence of Two-Dimensional Nanoislands and Nanopits on Metal (100) Surfaces
journal, September 2016
- Han, Yong; Stoldt, Conrad R.; Thiel, Patricia A.
- The Journal of Physical Chemistry C, Vol. 120, Issue 38
Exploration of complex multilayer film growth morphologies: STM analysis and predictive atomistic modeling for Ag on Ag(111)
journal, January 2008
- Li, Maozhi; Chung, P. -W.; Cox, E.
- Physical Review B, Vol. 77, Issue 3
Growth of nanostructures by cluster deposition: Experiments and simple models
journal, October 1999
- Jensen, Pablo
- Reviews of Modern Physics, Vol. 71, Issue 5
Shape-Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?
journal, December 2008
- Xia, Younan; Xiong, Yujie; Lim, Byungkwon
- Angewandte Chemie International Edition, Vol. 48, Issue 1, p. 60-103
Nucleation Barrier for Volume-Conserving Shape Changes of Faceted Crystals
journal, January 2000
- Mullins, William W.; Rohrer, Gregory S.
- Journal of the American Ceramic Society, Vol. 83, Issue 1
Temperature dependence of island growth shapes during submonolayer deposition of on
journal, March 2005
- Cox, Erik; Li, Maozhi; Chung, Po-Wen
- Physical Review B, Vol. 71, Issue 11
In situ atomic imaging of coalescence of Au nanoparticles on graphene: rotation and grain boundary migration
journal, January 2013
- Yuk, Jong Min; Jeong, Myoungho; Kim, Sang Yun
- Chemical Communications, Vol. 49, Issue 98
The heat equation shrinks embedded plane curves to round points
journal, January 1987
- Grayson, Matthew A.
- Journal of Differential Geometry, Vol. 26, Issue 2
Single-particle mapping of nonequilibrium nanocrystal transformations
journal, November 2016
- Ye, Xingchen; Jones, Matthew R.; Frechette, Layne B.
- Science, Vol. 354, Issue 6314
Development and ordering of mounds during metal(100) homoepitaxy
journal, May 2002
- Caspersen, K. J.; Layson, A. R.; Stoldt, C. R.
- Physical Review B, Vol. 65, Issue 19
Morphology of supported nanoparticles
journal, January 2005
- Henry, Claude R.
- Progress in Surface Science, Vol. 80, Issue 3-4
Coalescence of Spheres by Surface Diffusion
journal, March 1998
- Eggers, Jens
- Physical Review Letters, Vol. 80, Issue 12
Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets
journal, January 2015
- Volk, Alexander; Knez, Daniel; Thaler, Philipp
- Physical Chemistry Chemical Physics, Vol. 17, Issue 38
Real-Time TEM and Kinetic Monte Carlo Studies of the Coalescence of Decahedral Gold Nanoparticles
journal, October 2009
- Lim, Teck H.; McCarthy, David; Hendy, Shaun C.
- ACS Nano, Vol. 3, Issue 11
Nanoparticle shape, thermodynamics and kinetics
journal, January 2016
- Marks, L. D.; Peng, L.
- Journal of Physics: Condensed Matter, Vol. 28, Issue 5
Configurational Energies of Nanoparticles Based on Metal–Metal Coordination
journal, October 2017
- Roling, Luke T.; Li, Lin; Abild-Pedersen, Frank
- The Journal of Physical Chemistry C, Vol. 121, Issue 41
Theory of Thermal Grooving
journal, March 1957
- Mullins, W. W.
- Journal of Applied Physics, Vol. 28, Issue 3
Low-Temperature Nanocrystal Unification through Rotations and Relaxations Probed by in Situ Transmission Electron Microscopy
journal, November 2008
- van Huis, Marijn A.; Kunneman, Lucas T.; Overgaag, Karin
- Nano Letters, Vol. 8, Issue 11
Morphological evolution during epitaxial thin film growth: Formation of 2D islands and 3D mounds
journal, April 2006
- Evans, J. W.; Thiel, P. A.; Bartelt, M. C.
- Surface Science Reports, Vol. 61, Issue 1-2
Ab initio determination of Ehrlich–Schwoebel barriers on Cu{111}
journal, March 2008
- Xiang, S. K.; Huang, Hanchen
- Applied Physics Letters, Vol. 92, Issue 10
High-Resolution EM of Colloidal Nanocrystal Growth Using Graphene Liquid Cells
journal, April 2012
- Yuk, Jong Min; Park, Jungwon; Ercius, Peter
- Science, Vol. 336, Issue 6077
Study of the Sintering of Glass
journal, December 1949
- Kuczynski, G. C.
- Journal of Applied Physics, Vol. 20, Issue 12
Effect of strain on surface diffusion and nucleation
journal, November 1995
- Brune, Harald; Bromann, Karsten; Röder, Holger
- Physical Review B, Vol. 52, Issue 20
Surface energies of elemental crystals
journal, September 2016
- Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran
- Scientific Data, Vol. 3, Issue 1
Nonequilibrium kinetic study of sintering of dispersed nanoparticles
journal, January 2013
- Gorshkov, Vyacheslav; Kuzmenko, Vasyl; Privman, Vladimir
- CrystEngComm, Vol. 15, Issue 36
Growth kinetics and step density in reflection high‐energy electron diffraction during molecular‐beam epitaxy
journal, April 1988
- Clarke, Shaun; Vvedensky, Dimitri D.
- Journal of Applied Physics, Vol. 63, Issue 7
Dynamic HAADF-STEM Observation of a Single-Atom Chain as the Transient State of Gold Ultrathin Nanowire Breakdown
journal, September 2014
- Lacroix, Lise-Marie; Arenal, Raul; Viau, Guillaume
- Journal of the American Chemical Society, Vol. 136, Issue 38
Nonequilibrium Kinetic Study of Sintering of Dispersed Nanoparticles
text, January 2013
- Gorshkov, Vyacheslav; Kuzmenko, Vasily; Privman, Vladimir
- arXiv
Instability driven fragmentation of nanoscale fractal islands
text, January 2002
- Brechignac, C.; Cahuzac, Ph.; Carlier, F.
- arXiv
Kinetics of shape equilibration for two-dimensional islands
text, January 1999
- Jensen, Pablo; Combe, Nicolas; Larralde, Hernán
- arXiv
Works referencing / citing this record:
Dynamics of Anisotropic Break‐Up in Nanowires of FCC Lattice Structure
journal, July 2019
- Gorshkov, Vyacheslav N.; Sareh, Pooya; Tereshchuk, Vladimir V.
- Advanced Theory and Simulations, Vol. 2, Issue 9