Atomistic insights into the effect of cooling rates on the structural and mechanical properties of Vanadium monatomic metallic glass

Abstract

• Splitting in the second RDF peak is obtained for a cooling rate of 10 14 K/s. • Total energy decreases continuously for cooling rates of 5.10 13 K/s and 10 14 K/s. • Young...s modulus value of the V MG is large compared to the V in a liquid phase. Recently, metallic glasses have received much interest owing to their valuable and unique properties such as high corrosion resistance, high elasticity, fracture resistance, etc. In the present study, Molecular Dynamics (MD) simulation, based on semi-empirical potential described by the Embedded-Atom Method (EAM), was used to investigate the structural and mechanical properties of V-monoatomic Metallic glass. In order to analyze the behavior of this material, the radial distribution function (RDF) method and common neighbor analysis (CNA) were applied. The obtained results indicate a splitting in the second RDF peak with cooling rates of 10 14 K/s and 5.10 13 K/s. Furthermore, it was found that the total system energy decreases continuously when the high cooling rates of 5.10 13 K/s and 10 14 K/s are used, supporting the formation of Vanadium metallic glass (V MG). This latter one demonstrates a higher Young's modulus compared to the V-monatomic in the liquid phase.