Mechanical properties of clusters in quasicrystal approximants: The example of the 1/1 Al-Cu-Fe approximant

Daniel Y. Jung and Walter Steurer
Phys. Rev. B 84, 054116 – Published 15 August 2011

Abstract

Quantum-mechanical molecular dynamics have been used to investigate structural and physical properties of the 1/1 approximant of the icosahedral Al-Cu-Fe quasicrystal. Particular local structural arrangements of atoms, referred to here as clusters, have been analyzed with respect to their properties within the crystal structure. Artificial strain and cracks have been introduced to probe their mechanical properties, and artificial surfaces have been created to investigate their role for surface termination. From the energetics of the ab initio calculations results that flat surfaces cutting clusters are favored over puckered surfaces keeping clusters intact. The Vienna Ab-initio Simulation Package (vasp) was used for all calculations.

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  • Received 28 April 2011

DOI:https://doi.org/10.1103/PhysRevB.84.054116

©2011 American Physical Society

Authors & Affiliations

Daniel Y. Jung and Walter Steurer*

  • Laboratory of Crystallography, Department of Materials, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland

  • *steurer@mat.ethz.ch [http://www.crystal.mat.ethz.ch/]

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Issue

Vol. 84, Iss. 5 — 1 August 2011

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