Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys

Abstract

In this paper, experiments were carried out on (Zr0.5Cu0.4Al0.1)100-xNbx (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed. The results showed that stable structures of Nb-centered and Al-centered icosahedral (-like) atomic clusters were formed after a small amount of (3 at.%) Nb was added. Stable and close-packed backbone structures were formed by the means of interconnection and matching of the two kinds of stable clusters in the alloys, which also enhanced the overall heterogeneity of the structures, thereby improving the strength and macroscopic plasticity. In addition, when more (6 at.%) Nb was added, the stable Al-centered clusters were replaced by some stable Nb-centered clusters in the alloys, and the stability and heterogeneity of the structures were partly reduced, which reduced the strength and macroscopic plasticity.

Estimation of Activity and Molar Excess Gibbs Energy of Binary Liquid Alloys Al-Cu, Al-Ni, and Al-Fe from the Partial Radial Distribution Function Simulated by Ab Initio Molecular Dynamics

“…In 1985, the AIMD simulation method was proposed by Car R and Parrinello M [7], who used AIMD simulation to compute particle force conditions and trajectory motion. Since then, the successful application of AIMD simulations based on first principles has increased the acceptance of computer simulations as a research method, and AIMD simulations have been widely used to study the structure of melts [8,9]. In 2020, the structural and electronic properties of AlnVn (n = 2-12) clusters were investigated by Han et al [10] using AIMD, and the poor intermiscibility between the components of Al-V alloys was experimentally explained.…”