cubic-to-tetragonal phase transitions in ag–cu nanorods在ag-cu cubic-to-tetragonal相变纳米棒.pdfVIP

Hindawi Publishing Corporation Journal of Nanomaterials Volume 2012, Article ID 453062, 8 pages doi:10.1155/2012/453062 Research Article Cubic-to-Tetragonal Phase Transitions in Ag–Cu Nanorods Francesco Delogu and Michele Mascia Dipartimento di Ingegneria Chimica e Materiali, Universita degli Studi di Cagliari, Piazza d’Armi, 09123 Cagliari, Italy ` Correspondence should be addressed to Francesco Delogu, delogu@dicm.unica.it Received 19 December 2011; Accepted 13 February 2012 ´ Academic Editor: Gregory Guisbiers Copyright © 2012 F. Delogu and M. Mascia. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. 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. 1. Introduction nanorods (NRs) can exhibit a body-centered tetragonal (bct)