On the structural changes and glass transition temperature relationship during the formation of Re-W metallic glasses

Abstract The search for advanced materials has been the main preoccupation of materials scientists for the past years. Binary Re-W metallic glasses (MGs) are very promising candidates for many applications requiring good mechanical proprieties. Molecular Dynamics (MD) simulations with the embedded atom method (EAM) potential have been devoted to investigate the behavior of these materials by exploring their local atomic structure by means of various techniques such as the radial distribution function (RDF), the Voronoi Tessellation Analysis (VTA) and the coordination number (CN). The results showed a splitting in the second peak of RDFs indicating the formation of Re-W metallic glasses. The VTA method showed that the icosahedral Voronoi cluster is the major short-range unit in Re-W MGs. The icosahedral-like cluster abundance is proposed as a measure of vitrification which has been shown to be promoted by the increase of W content. The coordination number analysis showed the existence of transition from low- to high-coordinated atoms occurring at the glass transition temperature. These simulated structural properties were used mainly to study the glass transition temperature Tg using different methods, including the Wendt-Abraham method which is considered as a reference method. Essentially, we suggest the intersection between low- and high-coordinated atom populations to be a measure of Tg.