Dresden 2011 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 37: Nanomaterials II

MM 37.6: Talk

Thursday, March 17, 2011, 15:15–15:30, IFW B

Atomistic simulations of nano-scale impact on phonon modes of Ge — •Daniel Sopu¹, Jani Kotakoski², and Karsten Albe¹ — ¹Institut für Materialwissenschaft, TU Darmstadt, Petersenstr. 23, D-64287 Darmstadt, Germany — ²Division of Materials Physics, University of Helsinki, P.O.Box 42, 00014 Helsinki, Finland

Using molecular dynamic simulations, we have studied the phonon density of states of different nano-structures like nanoparticles, nanocrystals, embedded nanoparticles and nanoglasses. We investigate the vibrational properties of Germanium as an example for a covalently bonded material using two different interatomic potentials. By comparing the vibrational properties of the nanostructures to single crystalline and bulk amorphous structures, significant deviations have been found. For each structure individually, the predominating finite-size effect was identified. We developed a complete description of size effects on phonon density of states in terms of disorder, phonon confinement due to the particle, and surface stress.