10.21401/AD45AA37
Daniel Schopf
EAM potential for the Al-Ni-Co system for quasicrystals developed by Brommer and Gaehler (2006); Potential A
OpenKIM
2018
Software
OpenKIM
Parameterized Model
MO_122703700223_003
OpenKIM
2018
MO_122703700223_003
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003
https://openkim.org/cite/MO_122703700223_003
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.