Short‐Range Atomic Topology of Ab Initio Generated Amorphous PdSi Alloys

Abstract

AbstractSince the pioneering efforts of Duwez and co‐workers in 1965, when a solid amorphous phase of palladium‐silicon (a‐PdSi) was obtained in the vicinity of the eutectic concentration, much work has been done. However, some points related to the atomic structures remain to be systematized. In this work, 8 amorphous Pd100‐cSic alloys (c = 2.5, 5, 10, 13.34, 15, 17.5, 20, and 22 at%) are generated by molecular dynamics ab initio simulations; the short‐range structure is analyzed using several correlation functions, like Pair Distribution Functions, reduced Pair Distribution Functions, Plane Angle Distribution Functions. Other related properties, like nearest‐neighbors and some Frank–Kasper polyhedra are reported. The generated samples correctly reproduce the scarce experimental pair correlation functions that are reported in the literature. An unexpected outcome is the appearance of structural changes in the neighborhood of Pd86.66Si13.34.