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Issue 3, 2018
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Molecular dynamics simulations of melting and sintering of Si nanoparticles: a comparison of different force fields and computational models

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Abstract

Melting and sintering of silicon nanoparticles are investigated by means of classical molecular dynamics simulations to disclose the dependence of modelling on the system type, the simulation procedure and interaction potential. The capability of our parametrization of a reactive force field ReaxFF to describe such processes is assessed through a comparison with formally simpler Stillinger-Weber and Tersoff potentials, which are frequently used for simulating silicon-based materials. A substantial dependence of both the predicted melting point and its variation as a function of the nanoparticle size on the simulation model is also highlighted. The outcomes of the molecular dynamics simulations suggest that the trend of the nanoparticulate sintering/coalescence time vs. temperature could provide a valid tool to determine the melting points of nanoparticles theoretically/experimentally.

Graphical abstract: Molecular dynamics simulations of melting and sintering of Si nanoparticles: a comparison of different force fields and computational models

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Publication details

The article was received on 09 Nov 2017, accepted on 08 Dec 2017 and first published on 08 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP07583A
Citation: Phys. Chem. Chem. Phys., 2018,20, 1707-1715
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    Molecular dynamics simulations of melting and sintering of Si nanoparticles: a comparison of different force fields and computational models

    L. Sementa, G. Barcaro, S. Monti and V. Carravetta, Phys. Chem. Chem. Phys., 2018, 20, 1707
    DOI: 10.1039/C7CP07583A

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