Forced Enhanced Atomic Refinement Modeling of the Metallic Glass Cu46Zr46Al8

Herein, the structure of Cu46Zr46Al8 is inverted from X-ray structure factor data and energy minimizations as implemented with forced enhanced atomic refinement (FEAR). The models generated are in good agreement with structural data obtained from diffraction experiment. Voronoi tessellation analysis shows reasonable agreement with previous results, and the models include structural units believed to have slow dynamics near glass transition and be responsible for the excellent glass forming ability of this metallic glass. It is shown, with constant temperature molecular dynamics (MD), that there is a significant increase in the fraction of these particular clusters near the glass transition. Space-projected conductivity (SPC) calculations show that conduction through Zr dominates over Cu. Vibrational modes are strongly localized on a few Al atoms at high frequencies and distributed almost uniformly on Cu and Zr atoms at low frequencies.

Automated summary

The structure of Cu46Zr46Al8 was inverted using X-ray structure factor data and energy minimizations with FEAR, generating models in good agreement with diffraction experiment data. Voronoi tessellation analysis showed reasonable agreement with previous results, and the models included structural units believed to be crucial for the excellent glass forming ability of this metallic glass. Constant temperature MD revealed a significant increase in the fraction of specific clusters near the glass transition, while SPC calculations indicated that Zr dominates conduction.