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Issue 29, 2017
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Polytypism in the ground state structure of the Lennard-Jonesium

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Abstract

We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, potential truncation, cutoff distance and Lennard-Jones exponents. The structures considered are the hexagonal close packed (hcp), face centred cubic (fcc) and seventeen other polytype stacking sequences, such as dhcp and 9R. We found that at certain pressure and cutoff distance values, neither fcc nor hcp is the ground state structure as previously documented, but different polytypic sequences. This behaviour shows a strong dependence on the way the tail of the potential is truncated.

Graphical abstract: Polytypism in the ground state structure of the Lennard-Jonesium

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Publication details

The article was received on 03 May 2017, accepted on 07 Jul 2017 and first published on 07 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP02923C
Citation: Phys. Chem. Chem. Phys., 2017,19, 19369-19376
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    Polytypism in the ground state structure of the Lennard-Jonesium

    L. B. Pártay, C. Ortner, A. P. Bartók, C. J. Pickard and G. Csányi, Phys. Chem. Chem. Phys., 2017, 19, 19369
    DOI: 10.1039/C7CP02923C

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