6533b7d6fe1ef96bd1266de8

RESEARCH PRODUCT

Molecular dynamics studies of 3D quasicrystals

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Abstract The thermodynamic behaviour of monatomic and diatomic models of three-dimensional icosahedral quasicrystals has been studied in NVT and NPT ensembles using molecular dynamics simulations with atoms interacting via Lennard-Jones potentials. We also report on a microcanonical MD simulation of decagonal Al 65 Cu 20 Co 15 quasicrystals where an experimentally determined binary model has been used. To obtain stability in this latter case it is necessary to endow the atoms with effective pair potentials. No transitions to crystalline or amorphous phases were found for diatomic models. Monatomic models, however, display a certain stability only in the low-temperature region. In the range between 1/10 of the melting temperature T M and T M itself and in the high-pressure range they decay to the fcc ground state of an LJ potential.