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Journal of Nanomaterials
Volume 2014, Article ID 318757, 6 pages
Research Article

Molecular Dynamics Simulation of Structural Characterization of Elastic and Inelastic Deformation in ZrCu Metallic Glasses

1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
2Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN 37996, USA

Received 4 March 2014; Accepted 10 May 2014; Published 27 May 2014

Academic Editor: Alireza Khataee

Copyright © 2014 Shidong Feng et al. 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.


The nanoscopic deformation behaviors in a ZrCu metallic glass model during loading-unloading process under uniaxial compression have been analyzed on the basis of the molecular dynamics (MD). The reversible degree of shear origin zones (SOZs) is used as the structural indicator to distinguish the elastic deformation and inelastic deformation of ZrCu metallic glass at the atomic level. We find that the formation of SOZs is reversible at the elastic stage but irreversible at the inelastic stage during the loading and unloading processes. At the inelastic stage, the full-icosahedra fraction in SOZs is quickly reduced with increased strain and the decreasing process is also irreversible during the unloading processes.