Solid-phase structures of the Dzugutov pair potential

J. Roth; A. R. Denton

doi:10.1103/physreve.61.6845

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arXiv · cond-mat/0003159

Solid-phase structures of the Dzugutov pair potential

J. Roth·A. R. Denton

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Abstract

In recent computer simulations of a simple monatomic system interacting via the Dzugutov pair potential, freezing of the fluid into an equilibrium dodecagonal quasicrystal has been reported [M. Dzugutov, Phys. Rev. Lett. 70, 2924 (1993)]. Here, using a combination of molecular dynamics simulation and thermodynamic perturbation theory, we conduct a detailed analysis of the relative stabilities of solid-phase structures of the Dzugutov-potential system. At low pressures, the most stable structure is found to be a bcc crystal, which gives way at higher pressures to an fcc crystal. Although a dodecagonal quasicrystal and a sigma-phase crystal compete with the bcc crystal for stability, they remain always metastable.

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J. Roth, A. R. Denton. 2000-03-09. Solid-phase structures of the Dzugutov pair potential. https://doi.org/10.1103/physreve.61.6845

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