# Effective potentials for quasicrystals from ab-initio data

## TL;DR

This paper develops and evaluates effective potentials for quasicrystals using ab-initio data and force matching, enabling more accurate large-scale atomistic simulations of complex alloy systems.

## Contribution

It introduces a method to create realistic effective potentials for quasicrystals based on ab-initio calculations and force matching, which was previously lacking.

## Key findings

- Successfully constructed EAM potentials for various quasicrystals.
- Analyzed the impact of potential range and specialization on accuracy.
- Demonstrated the applicability of the potentials in simulations.

## 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 like quasicrystals, however, realistic effective potentials are practically inexistent. We report here on 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 optimally reproduce the forces and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, EAM 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 specialisation on the accuracy and other properties is discussed and compared.