Alloys and Intermetallic Compounds

Abstract

Abstract In this chapter, the quantum-based interatomic potentials (QBIPs) developed in Chapters 3–5 for elemental metals are extended to the much larger domain of alloys and intermetallic compounds. The main focus here is on binary systems, but applications to multi-component systems are also considered. Generalized pseudopotential theory (GPT) has been used to develop QBIPs and investigate the trends in cohesion and structure for Mg-Al and transition-metal aluminide (TM-Al) compounds. In this regard, first-principles GPT potentials have been calculated across the entire 3d TM-Al series as a function of TM concentration, together with applications to their binary and ternary phase diagrams in Co-Al, Ni-Al and Co-Cu-Al, as well as a predicted quasicrystal structure in the latter system. Bond-order-potential investigations of 3d transition-metal aluminides have focused on potential development for Ti-Al compounds with applications to dislocation core structure and mobility. An efficient strategy to develop and use model-GPT potentials for pure TM high-entropy alloys is also discussed.