Binary Alloys

Abstract

In this chapter the application of the EMTO method in the case of binary substitutional random alloys will be demonstrated. First, in Section 8.1, we shall describe how the main shortcoming of the single-site approximation is handled within the present method. In Section 8.2, applications in the case of Al-based alloys and (MgAl)B₂ will be presented. The thermodynamic and mechanic stability of two well-known Hume-Rothery systems will be investigated in Section 8.3. Theoretical studies of some binary transition metal alloys will be reviewed in Section 8.4. The application of the EMTO method to f-electron systems will be illustrated on CeTh alloy in Section 8.5. Finally, in Section 8.6, the equilibrium concentration profile calculation will be illustrated in the case of the PdAg system. A few important numerical details of the EMTO calculations presented in this chapter are listed in Section C.2.