EPJ Web of Conferences 15, 03002 (2011)
https://doi.org/10.1051/epjconf/20111503002

Comparative analysis of termoscale effects, isomerization and stability of TM-nanoclusters (Pd,Ni,Fe) and Si in dependence on interatomic potentials. MD-simulations

Institute of Metallurgy of Ural Division of RAS, Amundsen Str, 101, Ekaterinburg, Russia

Abstract

Basing on the MD-simulated data the comparison of physicochemical properties of TM-nanoclusters (Pd,Ni,Fe), and Si-nanoparticles has been carried on in the purpose to understand the specificity of structure changes in depending on nature of interatomic bonds and initial structures (fcc, bcc, icosahedral – Ih). MDsimulation of thermic evolution including melting of TM- and Si- clusters was carried on up to 2000K.