Abstract
Oxygen (O) is an inevitable impurity in bulk metallic glasses (BMGs) and its influence over the glass-forming ability (GFA) of BMGs is a longstanding controversy. The present ab initio molecular dynamics (AIMD) simulations indicate that the GFA decreases upon introducing 0.78 at. pct O in the amorphous Zr55Cu55Al9Be9 (at. pct), while examining the evolution of atomic configurations and kinetic properties in BMGs. This study includes a comprehensive analysis using pair correlation function (PCF), bond pair analysis (BPA), and Voronoi polyhedra construction. It is concluded that the incorporation of O leads to a decline in the closely packed icosahedral polyhedrons, where the atom O is coordinated with Be and Zr in the first nearest shell to form the O-centered clusters with enhanced ordering. Mean square displacement (MSD) analysis also shows that the trace O could induce remarkable acceleration of atomic mobility, therefore increasing crystallization tendency of the Zr55Cu55Al9Be9 alloy. The present results illuminate the role of O in the metallic glass-forming process and reveal the underlying role of O in the GFA of the Zr-Cu amorphous alloys.
Original language | English (US) |
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Pages (from-to) | 2501-2511 |
Number of pages | 11 |
Journal | Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science |
Volume | 52 |
Issue number | 6 |
DOIs | |
State | Published - Jun 2021 |
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Mechanics of Materials
- Metals and Alloys