Melting of crystalline Si nanoparticle investigated by simulation

In the present work, we use molecular dynamics (MD) simulations to investigate melting of the crystalline Si nanoparticle. Atoms in the nanoparticle interact with each other via the Stillinger-Weber potential. Two heating rates are used. We find that melting of the nanoparticle occurs via propagation of quasi-liquid layer from the surface into the core of the nanoparticle until this layer reaches the critical thickness. We find heating rate affects on mechanism of melting of Si nanoparticle, i.e. coexistence of the two melting mechanisms (homogeneous and heterogeneous ones) occurs if low heating rate is used and it is unlike that proposed in the past. Size affects on melting of Si nanoparticle are found and discussed. In addition, we find that the global bond order parameters Q l can be used to detect melting of Si system unlike some calculations presented in the past.