Size dependence of twin formation energy of metallic nanowires

Abstract

Twin formation energy is an intrinsic quantity for bulk crystals. At the nanoscale, the twin formation energy of covalent SiC nanowires goes up with decreasing dimension. In contrast, this article reports that the twin formation energy of metallic nanowires goes down with decreasing dimension. This result is based on classical molecular statics simulations of four representative metals. Cu and Al represent face-centered cubic (FCC) metals of low and high twin formation energies. Ta represents a body-centered cubic (BCC) metal, and Mg represents a hexagonal close-packed (HCP) metal. For all the four metals, the dependence of twin formation energy on size correlates with lower twin formation energy near surfaces, according to atomic-level analysis. Based on this atomic-level insight, the authors propose a core-shell model that reveals the twin formation energy as inversely proportional to the diameter of nanowires. This dependence is in agreement with the results of molecular statics simulations. © 2013 The Author(s).