Structural modeling of liquid and amorphous Al91Tb9 by Monte Carlo simulations

•The interatomic potential for the Al–Tb system was developed.•Chemical inhomogeneity revealed in liquid state.•Chemical segregation results in abnormal nanocrystallization.

Evolution of the chemical and topological inhomogeneities within the Al91Tb9 amorphous system from liquid to glass was investigated using Monte Carlo (MC) simulations. The interatomic potential for Al–Tb system was developed and three-dimensional atomic configurations of liquid and amorphous structures were modeled. The simulations coupled with Voronoi Tessellation and Warren–Cowley chemical short-range order analysis revealed a high degree of chemical inhomogeneity at nanoscale composed of pure Al clusters which were found to be increasing in number and size with decreasing temperature in the supercooled liquid region. These chemically isolated prenucleation clusters are thought to be the origin of extreme number.