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}
}
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Works referencing / citing this record:
Dynamics of Anisotropic Break‐Up in Nanowires of FCC Lattice Structure
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