Cubic-to-Tetragonal Phase Transitions in Ag-Cu Nanorods

Molecular dynamics simulations have been used to investigate the structural behavior of nanorods with square cross section. The nanorods consist of pure Ag and Cu phases or of three Ag and Cu domains in the sequence Ag-Cu-Ag or Cu-Ag-Cu. Ag and Cu domains are separated by coherent interfaces. Depending on the side length and the size of individual domains, Ag and Cu can undergo a transition from the usual face-centered cubic structure to a body-centered tetragonal one. Such transition can involve the whole nanorod, or only the Ag domains. In the latter case, the transition is accompanied by a loss of coherency at the Ag-Cu interfaces, with a consequent release of elastic energy. The observed behaviors are connected with the stresses developed at the nanorod surfaces.