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

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