Simulation of Structural Transformations in Nanoparticles

Structural changes in solid and liquid like clusters and nanoparticles have been investigated by means of molecular dynamics simulations. While in the solid phases of the clusters the reactions leading to structural changes spontaneously occur upon heating, the reverse transition, when decreasing the temperature, is often hindered because of large undercooling effects and missing nucleation sites. Similar tendencies are observed when melting and freezing the clusters; while melting occurs without overheating, freezing is sterically hindered by the development of false symmetries. Both the austenitic transformation as well as the melting temperature scale with the inverse of the particle diameter.