Local structure of Co55Ta10B35 amorphous alloy investigated by ab-initio molecular dynamics

Abstract

Ab-initio molecular dynamics simulation was performed to investigate the local atomic structure of Co55Ta10B35 alloys. Pair distribution function, coordination number, HA index and Voronoi polyhedra were used to describe the detailed local structure of this alloy. It was revealed Co7Ta1B2, Co6Ta1B2 and Co8Ta2B4 among the dominant 〈0 3 6 0〉, 〈0 4 4 0〉, 〈0 1 10 2〉 and 〈0 3 6 4〉 polyhedra were the basic local structure units in Co55Ta10B35 amorphous alloy. Furthermore, most of the dominant polyhedra tended to have Ta atoms involved and these polyhedra may have a critical role during glass formation.