Simple analytical model of nanocluster coalescence for porous thin film design

P. Grammatikopoulos; E. Toulkeridou; K. Nordlund; M. Sowwan

doi:10.1088/0965-0393/23/1/015008

Simple analytical model of nanocluster coalescence for porous thin film design

P. Grammatikopoulos, E. Toulkeridou, K. Nordlund, M. Sowwan

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

We propose an approach to coalescence studies that encompasses the random nature of nanoparticle deposition, which results in a statistical cancellation of individual sintering mechanisms. We present a rigorous, yet simple and intuitive, analytical method that describes the average coalescence behaviour of nanoparticles, regardless of constituent element or crystallinity, emphasizing only the predominant coalescence dependencies on temperature and size-dependent nanoparticle melting points. We assessed our model using molecular dynamics (MD) computer simulations of dissimilar systems, and found remarkable agreement between its predictions and the MD results. Its simplicity makes our model a suitable starting point for the development of a meso-scale simulation technique that can describe the growth of porous films and allow for their bespoke design.

Original language	English
Article number	015008
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	23
Issue number	1
DOIs	https://doi.org/10.1088/0965-0393/23/1/015008
State	Published - 1 Jan 2015
Externally published	Yes

Keywords

analytical modelling
coalescence
molecular dynamics
nanoparticles
thin films

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10.1088/0965-0393/23/1/015008

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abstract = "We propose an approach to coalescence studies that encompasses the random nature of nanoparticle deposition, which results in a statistical cancellation of individual sintering mechanisms. We present a rigorous, yet simple and intuitive, analytical method that describes the average coalescence behaviour of nanoparticles, regardless of constituent element or crystallinity, emphasizing only the predominant coalescence dependencies on temperature and size-dependent nanoparticle melting points. We assessed our model using molecular dynamics (MD) computer simulations of dissimilar systems, and found remarkable agreement between its predictions and the MD results. Its simplicity makes our model a suitable starting point for the development of a meso-scale simulation technique that can describe the growth of porous films and allow for their bespoke design.",

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AU - Grammatikopoulos, P.

AU - Toulkeridou, E.

AU - Nordlund, K.

AU - Sowwan, M.

PY - 2015/1/1

Y1 - 2015/1/1

N2 - We propose an approach to coalescence studies that encompasses the random nature of nanoparticle deposition, which results in a statistical cancellation of individual sintering mechanisms. We present a rigorous, yet simple and intuitive, analytical method that describes the average coalescence behaviour of nanoparticles, regardless of constituent element or crystallinity, emphasizing only the predominant coalescence dependencies on temperature and size-dependent nanoparticle melting points. We assessed our model using molecular dynamics (MD) computer simulations of dissimilar systems, and found remarkable agreement between its predictions and the MD results. Its simplicity makes our model a suitable starting point for the development of a meso-scale simulation technique that can describe the growth of porous films and allow for their bespoke design.

AB - We propose an approach to coalescence studies that encompasses the random nature of nanoparticle deposition, which results in a statistical cancellation of individual sintering mechanisms. We present a rigorous, yet simple and intuitive, analytical method that describes the average coalescence behaviour of nanoparticles, regardless of constituent element or crystallinity, emphasizing only the predominant coalescence dependencies on temperature and size-dependent nanoparticle melting points. We assessed our model using molecular dynamics (MD) computer simulations of dissimilar systems, and found remarkable agreement between its predictions and the MD results. Its simplicity makes our model a suitable starting point for the development of a meso-scale simulation technique that can describe the growth of porous films and allow for their bespoke design.

KW - analytical modelling

KW - coalescence

KW - molecular dynamics

KW - nanoparticles

KW - thin films

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DO - 10.1088/0965-0393/23/1/015008

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JO - Modelling and Simulation in Materials Science and Engineering

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Simple analytical model of nanocluster coalescence for porous thin film design

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