Abstract
Molecular dynamics simulations were carried out to investigate the influence of annealing process at glass transition temperature (Tg) on the atomic structure of a model Cu-Zr bulk metallic glass (BMG), especially icosahedral short- and medium-range orders (SRO and MRO). Analysis of SRO and MRO is done on voronoi tessellation, bond angle distribution and connectivity of clusters.
Highlights
Bulk metallic glasses (BMGs) have drawn much attention due to their interesting mechanical properties such as extraordinary elastic strain limits and a high tensile yield stress [1,2,3,4,5,6]
The bond-angle distribution of annealed sample shows sharp peaks at specific bond angles which is an evidence of crystallized Laves-phase formed by icosahedral atoms, the peaks are to be broaden after loading, which indicates decreasing amount of icosahedral content and their shape distortion
These results suggest that icosahedral content in a bulk metallic glasses plays a key role to determine the mechanical properties such as rigidity and maximum stress carrying capacity
Summary
Bulk metallic glasses (BMGs) have drawn much attention due to their interesting mechanical properties such as extraordinary elastic strain limits and a high tensile yield stress [1,2,3,4,5,6]. Because it not possible to pack icosahedral structures in a space-filling way, defected icosahedra are needed in which the central atom is either under- or over-coordinated This introduced the notion of local disclinations and a rudimentary ( mathematically robust) theory of defects for glassy systems [26,27,28]. The picture which emerges is that the transition to the glassy state is structurally characterized by an increase in the number of local atomic environments with an approximate icosahedral coordination, and that the material’s extreme rigidity (high stress-strain range to failure) is related to the topological nature of the disclination content-locally frustrated icosahedral structures and their connectivity
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