Forced Enhanced Atomic Refinement Modeling of the Metallic Glass Cu46Zr46Al8

• Published in: physica status solidi (b) Vol. 258; no. 9
• Main Authors: Thapa, Rajendra, Subedi, Kashi Nath, Bhattarai, Bishal, Drabold, David A.
• Format: Journal Article
• Language: English
• Published: 01.09.2021
• Subjects: forced enhanced atomic refinement; glass forming ability; space-projected conductivity
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.202000415

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. Computer models of Cu46Zr46Al8 that agree reasonably well with the experiment and represent an energy minimum of suitable interatomic interactions are presented. The Voronoi analysis of the structure shows the emergence of some key 3D geometries near glass transition that are responsible for good glass forming ability. Space‐projected conductivity (SPC) calculations determine what part of the network is conducting/insulating.