Polytypism in the ground state structure of the Lennard-Jonesium
Materials Science
2017-10-11 v1 Chemical Physics
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 . 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.
Keywords
Cite
@article{arxiv.1705.01751,
title = {Polytypism in the ground state structure of the Lennard-Jonesium},
author = {Lívia B. Pártay and Christoph Ortner and Albert P. Bartók and Chris J. Pickard and Gábor Csányi},
journal= {arXiv preprint arXiv:1705.01751},
year = {2017}
}