Glass formation and cluster evolution in the rapidly solidified monatomic metallic liquid Ta under high pressure

Abstract

Abstract Molecular dynamics (MD) simulations have been performed to examine the glass formation and cluster evolution during the rapid solidification of monatomic metallic liquid Ta under high pressure. The atomic structures in the systems are characterized by the radical distribution function (RDF), Honeycutt–Anderson (H–A) bond-type index method and cluster-type index method (CTIM). It is observed that the defective icosahedra play the critical role in the formation of Ta monatomic metallic glasses (MGs) rather than (12 0 12 0) perfect icosahedra, which have been identified as the basic local atomic units in many multi-component MGs. With the increase of pressure P , the fraction of icosahedral type clusters decreases remarkably in Ta MGs, while the fraction of bcc type clusters rises evidently. The evolution of vitrification degree ( D SRO or D MRO ) of the rapidly cooled metal Ta system further reveals that a higher pressure P is disadvantageous to the formation of Ta monatomic MGs. The weaker glass forming ability (GFA) of liquid metal Ta obtained under higher pressure P can be contributed to the decrease of D SRO or D MRO which is induced by increasing high pressure P to some extent.