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• W3100372280 abstract "Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al–Ni–Co, icosahedral Ca–Cd, and both icosahedral and decagonal Mg–Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared." @default.
• W3100372280 created "2020-11-23" @default.
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• W3100372280 creator A5054961181 @default.
• W3100372280 date "2006-02-21" @default.
• W3100372280 modified "2023-10-01" @default.
• W3100372280 title "Effective potentials for quasicrystals from<i>ab-initio</i>data" @default.
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• W3100372280 doi "https://doi.org/10.1080/14786430500333349" @default.
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