436 / 2019-03-03 11:28:47

Correlation between the chemical order and nature property of Cu-centered Cu-Zr icosahedral clusters

Metallic glass; Cluster; Electronic structure; First principles calculation; Chemical order

全体主题 > High Pressure Physics and Materials Science

The structure feature of local fivefold symmetry (LFFS) have been found to be ubiquitous in Cu-Zr super-cooled liquid as well as metallic glass, and a close relation with glass-forming ability (GFA) and mechanical properties. However, the correlation of atomic local environments of LFFS Cu-Zr icosahedral clusters and GFA is still extremely unclear. In view of this reason, by combining MD and DFT calculations, several representative LFFS icosahedrons (an isolated icosahedra (CunZr13-n, n=1-12) clusters are selected as candidates to investigate the electronic structure and energetic with the variation of local environments while think about all the possible atomic configurations on account of the effect of chemical order of different elements in Cu-Zr icosahedral clusters. Subsequently, the variation of atomic arrangements to impact on the physical property will be systematic study in these Cu-Zr icosahedral clusters. And the aims of the project are to be at the nature of glassy state which has been put forward as unresolved century scientific problems, discussing the relationship between the atomic arrangements and property of LFFS cluster to provide theoretical support for further research the local atomic environment and GFA of Cu-Zr alloys.