title: Atomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations.
abstract: Atomic structure transitions of liquid niobium during solidification, at different temperatures from 3200 to 1500 K, were studied by using ab initio molecular dynamics simulations. The local atomic structure variations with temperature are investigated by using the pair-correlation function, the structure factor, the bond-angle distribution function, the Honeycutt-Anderson index, Voronoi tessellation and the cluster alignment methods. Our results clearly show that, upon quenching, the icosahedral short-range order dominates in the stable liquid and supercooled liquid states before the system transforms to crystalline body-center cubic phase at a temperature of about 1830 K.
authors: International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors: T T
authors: TT
authors: Debela
authors: X D
authors: XD
authors: Wang
authors: Q P
authors: QP
authors: Cao
authors: D X
authors: DX
authors: Zhang
authors: S Y
authors: SY
authors: Wang
authors: C Z
authors: CZ
authors: Wang
authors: J Z
authors: JZ
authors: Jiang