Thermal stability of equiatomic FePt nanoclusters of different habitus with ordered and disordered structure

Federal Research Centre of Coal and Coal Chemistry of Siberian Branch of the Russian Academy of Sciences, 18 Sovetsky Ave, Kemerovo, 650000, Russia

^* Corresponding author: a-petrushina@inbox.ru

Abstract

In this work, the thermal stability of FePt nanoclusters of different habitus is considered using the molecular dynamics method with the multiparticle interaction potential MEAM-2NN. Three variants of determining the temperatures of structural disorder/melting of these nanoclusters are presented: by the normalised per atom total energy of clusters from temperature, with approximation of curves by linear sections, the intersection points of which were used to determine the disorder temperatures; the second by the mean-square displacement of atoms; the third by visualisation of cross sections of atomic planes perpendicular to the face <100>. It is shown that the melting of the cluster occurs layer by layer from the surface to the volume. The temperatures of structural disorder of nanoclusters determined by different methods are in good agreement with each other.