Molecular Dynamics Simulation Studies on Structural Evolution and Glass Forming Ability of Zr50Ag50 Alloy

Abstract

Bulk metallic glasses are amorphous alloys with interesting structures and mechanical characteristics in comparison to the crystal metallic structures and have attracted the interest of material researchers. In the present work, molecular dynamics simulations with modified embedded atom method force field parameters have been conducted to study the structural evolution and glass forming ability of Zr50Ag50 alloy during solidification process. The structural analyses are carried out through different techniques, such as the radial distribution function, coordination number distribution and Voronoi tessellation analysis. The reduced glass transition temperature of the Zr50Ag50 alloy is determined from the glass transition temperature and melting point temperature of the alloy. The estimated reduced glass transition temperature indicates good glass forming ability of the alloy. The Voronoi tessellation analysis reveals that most of the Voronoi polyhedrons are <0,2,8,4>, <0,3,6,4>, <0,1,10,2>, <0,2,8,2> and <0,0,12,0> structures in this system, which are icosahedral structures. Hence, this observation of larger population of icosahedral structures confirms the formation of bulk metallic glass in this alloy.