Microstructural Evolution of Co_3AI Metallic Glass Studied by Molecular Dynamics Simulations

摘要

It is known that metallic glasses (MGs) exhibit excellent properties due to their structural characteristics. In the present study, we investigated structural properties of Co_(3)Al metallic glass (MG) using Molecular Dynamics (MD) simulations based on semi-empirical many-bodypotential, derived from the embedded atom method (EAM). The atomic arrangement of Co_(3)Al in liquid and glassy states is fully examined by Pair Distribution Function (PDF), Coordination Number (CN) and Voronoi Tessellation Analysis (VTA). By investigating pair distribution functions,a splitting of the second peak is revealed indicating the formation of Co_(3)Al metallic glass Both Coordination number and Voronoi analyses show that the structure of the Co_(3)Al MG varies during the liquid-glass transition where the clusters with CN = 13 are dominant inthe MG system. Furthermore, our findings provide that the medium range order in Co_(3)Al metallic glass can be modeled by different types of Voronoi Polyhedron in which the 〈0, 3, 6, 4〉 Polyhedron is dominant.