Atomic Dynamics and Diffusion in Decagonal Quasicrystals

• Published in: Ferroelectrics Vol. 305; no. 1; pp. 167 - 172
• Main Authors: GÄHLER, F., HOCKER, S.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: London Taylor & Francis Group 01-01-2004; Taylor and Francis
• Subjects: Condensed matter: structure, mechanical and thermal properties; Diffusion; Diffusion in solids; Exact sciences and technology; Lattice dynamics; molecular dynamics; Physics; quasicrystals; Self-diffusion in metals, semimetals, and alloys; Transport properties of condensed matter (nonelectronic); Vibrational states in disordered systems; Local structure; Aluminium base alloys; Atomic displacements; Lattice dynamics; Molecular dynamics method; Quasicrystals; Diffusion; molecular dynamics; Decagonal phase; Self-diffusion
• ISSN: 0015-0193; 1563-5112
• DOI: 10.1080/00150190490462676

The atomic dynamics of decagonal Al-Ni-Co and Al-Cu-Co quasicrystals is investigated by molecular dynamics simulations. Depending on the local environments, the mobility of the atoms varies greatly from site to site. Above two thirds of the melting temperature, a large fraction of the aluminium atoms become so mobile, that their diffusion can be measured directly in the simulation. As aluminium diffusion is hard to access experimentally, molecular dynamics simulations therefore provide a unique way to study aluminium diffusion in these complex systems.