An atomistic study of the structural changes in a Zr–Cu–Ni–Al glass-forming liquid on vitrification monitored in-situ by X-ray diffraction and molecular dynamics simulation

• Published in: Intermetallics 2020-07, Vol.122, p.106795, Article 106795
• Main Authors: Louzguine-Luzgin, D.V., Georgarakis, K., Andrieux, J., Hennet, L., Morishita, T., Nishio, K., Belosludov, R.V.
• Format: Article
• Language: English
• Subjects: Aluminum; Atomic structure; Condensed Matter; Cooling; Copper; Dynamic structural analysis; Electronic structure; First principles; Fragility; Levitation; Liquid; Liquid alloys; Liquidus; Materials Science; Metallic glass; Molecular dynamics; Nickel; Physics; Structure; Synchrotron radiation; Synchrotrons; Vitrification; X-ray diffraction; Zirconium
• ISSN: 0966-9795; 1879-0216
• DOI: 10.1016/j.intermet.2020.106795

Structural changes in the Zr55Cu30Ni5Al10 liquid alloy on cooling from above the equilibrium liquidus temperature are studied by synchrotron radiation X-ray diffraction and compared with the results of first-principles molecular dynamics simulation. In-situ vitrification of the studied alloy is achieved using a containerless levitation technique. Subsequent analysis of the atomic and electronic structure of the alloy in liquid and glassy states reveals formation of medium-range order on cooling and its relationship with liquid fragility. The structural changes in this alloy are smaller in comparison with a more fragile one. •Strong chemical ordering forming in the Zr55Cu30Ni5Al10 supercooled liquid.•Continuous structure changes in the supercooled liquid state.•Fragility is a sign of instability of short and medium range order in liquids.•MD simulation supports observed structure variation.