Local atomic structure of liquid Al87Mg13 alloy

• Published in: Journal of non-crystalline solids 2022-06, Vol.586, p.121562, Article 121562
• Main Authors: Kirian, I.M., Rud, A.D., Roik, O.S., Kazimirov, V.P., Yakovenko, O.M., Lakhnik, A.M.
• Format: Article
• Language: English
• Subjects: Liquid alloy; Local atomic structure; Reverse Monte Carlo modeling; Voronoi polyhedra
• ISSN: 0022-3093; 1873-4812
• DOI: 10.1016/j.jnoncrysol.2022.121562

•Clusters typical of icosahedra are found in the structure of liquid Al87Mg13 alloy.•Obtained parameters of the chemical short-range order in liquid Al87Mg13 alloy.•5-fold faces are predominant on the Voronoi polyhedra for liquid Al87Mg13 alloy. The structure of the liquid Al87Mg13 alloy was investigated by high-temperature X-ray diffraction, reverse Monte Carlo (RMC) simulations, and the Voronoi diagram method. The quantitative characteristics of the short-range order: the number of the nearest neighboring atoms, the radius of the first coordination sphere, the distribution of valence angles were calculated by the experimental and simulated data. The calculated Warren-Cowley parameter α1 points out the existence of the chemical short-range order in the liquid Al87Mg13 alloy that dissimilar atoms prefer to be the nearest neighbors (i.e., Al-Mg). The peculiarities inherited to an icosahedral structure were found in the bond-angle distribution (Al-Al-Al) simulated by the RMC method. This result is in good consensus with the analysis of the topological indices of the Voronoi polyhedra built around Al atoms.