Short and medium range order in the rapidly solidified metallic liquid Ta: Atomic packing, connection modes, and pressure effect

Abstract

In this study, molecular dynamics (MD) simulations were utilized to explore the Short and Medium-Range Order (MRO) in the rapidly solidified metallic liquid tantalum (Ta). Radial distribution function (RDF) and Voronoi tessellation analysis (VTA) techniques were employed to thoroughly explore the effect of pressure on the connectivity and structural properties at the Short-Range Order (SRO) and MRO levels. Our findings indicate that, at a quenching rate of 10¹³ K s^-1, glassy states are achieved at or below 20 GPa, while crystalline phases emerge at 25 GPa. VTA analysis indicates a significant alteration in the local structure of glassy Ta with increasing pressure. Specifically, the fraction of icosahedral-like clusters decreases while the fraction of crystal-like clusters rises notably.

Furthermore, we highlight that icosahedral-like clusters strongly tend to form 3-atom connection mode, while crystal-like clusters prefer 2-atom and 4-atom connection modes. Notably, icosahedral-like clusters are identified as the primary contributors to the emergence of the left sub-peak in the second peak of the RDF. In contrast, all cluster types contribute to the appearance of the right sub-peak.