Embedded atom method potentials for Al-Pd-Mn phases

Abstract

A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained, if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Xi-phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab-initio results with respect to stability and dynamics of the system.

References in corpus (5)

• Interatomic potentials from first-principles calculations: the force-matching method
• Potfit: effective potentials from ab-initio data
• Effective potentials for quasicrystals from ab-initio data
• Total-energy-based prediction of a quasicrystal structure
• Low-temperature structure of xi'-Al-Pd-Mn optimized by ab-initio methods

Cited by in corpus (3)

• Classical interaction potentials for diverse materials from ab initio data: a review of potfit
• Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework
• Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in 2D and 3D