期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：2014
卷号：111
期号：39
页码：14052-14056
DOI：10.1073/pnas.1412095111
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：SignificanceThis work demonstrates a structure-property correlation in metallic glasses for the community of amorphous solids. It associates geometrically unfavored motifs, i.e., those most disordered local polyhedral packing structures in a metallic glass, with the soft spots defined from the vibrational modes and correlates them with shear transformation zones composed of atoms with large nonaffine displacements. The statistical correlation established thus ties together the heterogeneity inherent in the amorphous structure with the spatial heterogeneity in the mechanical (elastic and plastic) properties of a metallic glass. In a 3D model mimicking realistic Cu64Zr36 metallic glass, we uncovered a direct link between the quasi-localized low-frequency vibrational modes and the local atomic packing structure. We also demonstrate that quasi-localized soft modes correlate strongly with fertile sites for shear transformations: geometrically unfavored motifs constitute the most flexible local environments that encourage soft modes and high propensity for shear transformations, whereas local configurations preferred in this alloy, i.e., the full icosahedra (around Cu) and Z16 Kasper polyhedra (around Zr), contribute the least.
关键词：liquid-like regions ; heterogeneity ; structure–property relationship ; uncommon motifs ; shear transformation zones
