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Evolution of dendritic nanosheets into durable holey sheets: a lattice gas simulation study

Department of Chemical & Nuclear Engineering, Center for Micro-Engineered Materials, University of New Mexico, Albuquerque, NM 87131-0001, USA

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Yujiang Song

Sandia National Laboratories, Advanced Materials Laboratory, Albuquerque, NM 87106, USA

Current address: Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023, China.

SPP full member in good standing.

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John A. Shelnutt

Sandia National Laboratories, Advanced Materials Laboratory, Albuquerque, NM 87106, USA

SPP full member in good standing.

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James E. Miller

Sandia National Laboratories, Advanced Materials Laboratory, Albuquerque, NM 87106, USA

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, and

Frank van Swol

Department of Chemical & Nuclear Engineering, Center for Micro-Engineered Materials, University of New Mexico, Albuquerque, NM 87131-0001, USA

Sandia National Laboratories, Advanced Materials Laboratory, Albuquerque, NM 87106, USA

Corresponding author.

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https://doi.org/10.1142/S1088424611003409Cited by:4

Abstract

Monte Carlo lattice gas simulations are performed to study sintering in a realistic dendritic platinum nanosheet. The morphological and topological transformations observed in the simulations are in good agreement with sintering experiments. Employing an intuitive method of quantifying surface area, the stability of the surface area of the dendritic nanosheets is analyzed. The surface area is found to have a double exponential decay, one decay corresponding to rapid coarsening of dendritic features into pores and the other decay corresponding to a slow disappearance of unstable pores. Long duration simulations indicate that the thickness of the dendritic nanosheet remains fairly stable. Stability simulations of a single model pore in a sheet establish that there exists a narrow range of sheet thickness and pore size combinations that produces stable holey sheets. Outside this parameter range pores either rapidly close or expand without bound. The thickness of the engineered dendritic platinum nanosheet and the size of the crevices between dendritic arms put the Pt sheet into this stable range, further corroborating the detailed simulations and explaining the persistence of pores observed in actual dendritic platinum nanosheets.

Dedicated to Professor John A. Shelnutt on the occasion of his 65^TH birthday

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If N is the number of atoms in the initial dendritic nanosheet, then the radius R of a volumetrically equivalent idealized 'sphere' is given by R = (3πN/4)1/3. The number of surface atoms of this sphere is approximated as (4/3) π [R3 - (R - 1)3]. Admittably, it is not easy to define a smooth sphere on a lattice grid and evaluate the number of surface atoms. Nevertheless, we have used this crude estimation for the number of surface sites of various idealized nanostructures of Fig. 4 and, for comparison, normalized with the initialnumber of surface sites of the dendritic nanosheets . Google Scholar

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Received 5 May 2011

Accepted 25 May 2011

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Evolution of dendritic nanosheets into durable holey sheets: a lattice gas simulation study

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