Atomistic modeling of surface alloy ordering and segregation in the Fe-Pt system

摘要

A unified description of Pt segregation in Fe-Pt alloys and alloy ordering after Fe deposition on a Pt substrate is provided. Atomistic modeling using the Bozzolo-Ferrante-Smith quantum approximate method for alloys explains the mechanisms leading to full Pt segregation in the first case and a stable mixed Fe-Pt surface with subsurface ordering in the second.