Understanding the Effect of Oxygen on the Glass-Forming Ability of Zr55Cu55Al9Be9 Bulk Metallic Glass by ab initio Molecular Dynamics Simulations |
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Authors: | Wang Cheng Shang Shun-Li You Jiang Bocklund Brandon Wang Yi Wang Hui-Yuan Liu Zi-Kui |
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Affiliation: | 1.Key Laboratory of Automobile Materials of Ministry of Education, & School of Materials Science and Engineering, Jilin University, Nanling Campus, No. 5988 Renmin Street, Changchun, 130025, People’s Republic of China ;2.Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, USA ; |
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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. |
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