Atomic Dynamics in Decagonal AlNiCo Quasicrystals.pdf

Atomic Dynamics in Decagonal Al-Ni-Co Quasicrystals F. G¨ahler and S. Hocker Institut f¨ur Theoretische und Angewandte Physik, Universit¨at Stuttgart, D-70550 Stuttgart April 17, 2003 Abstract The atomic dynamics of decagonal Al-Ni-Co quasicrystals is investigated by molecular dynamics simulations. The model structures used consist of an alternating stacking of two layers, which are decorations of a hexagon-boat-star tiling. Apart from small relaxations, these model structures are essentially stable up to the melting point. Above two thirds of the melting temperature, a large fraction of the aluminium atoms becomes mobile, and long range atomic diffusion sets in, without destroying the overall structure. The diffusion of aluminium is analyzed as a function of temperature and pressure, and the microscopic diffusion processes are discussed. PACS: 61.44.Br, 66.30.Fq 1. Introduction alized pseudopotential theory (GPT) [2, 3]. These GPT potentials consist of a systematic expansion Molecular dynamics (MD) is an excellent tool for the into n-body terms, which is derived from first prin- study of the microscopic processes of atomic dynam- ciples. For computational efficiency it is desirable ics. Due to the aperiodic nature of quasicrystals, any to truncate this series as early as possible. Unfor- reasonable model structure requires so many atoms, tunately, if transition metals (TM) are involved it is that a quantum mechanical treatment of the interac- not always possible to truncate already after the two-