June 2017: Amorphous phase stability and the interplay between electronic structure and topology

June 2017: Amorphous phase stability and the interplay between electronic structure and topology

Which holds the whip hand in the stability of metallic glasses: atomic or electronic structures?

Minor addition of alloying elements is a widely used method to significantly increase the formation of glassy alloys at the cost of their crystalline counterparts. To provide an atomic scale account of this phenomenon, we performed extensive first principles simulations of a series of Pd-based metallic glasses. It was revealed that while the model based on atomic configuration fails to explain the stabilizing effect of minor additions of Cu and Ag, the appearance of electronic states with lower energies can justify the stability of glassy state. We further examined minor addition of Hydrogen to a couple of Pd and Zr-based glasses and concluded that contrary to alloys where their characteristic binary prototypes are synthesised from late transition metals and non-metals, atomic configuration and dynamic arrest may hold the whip hand over electronic structure in those alloys comprising early transition metals and late transition metals.

Read the full article, as published in Acta Materialia (Volume 131, 1 June 2017, Pages 131-140).