Lattice Inversion Method and ab initio Pair Potentials in Cu-Ag,Cu-Au and Ag-Au Intermetallic Compounds

摘要

The lattice inversion method is used to construct ab initio pair potentials in the noble-metal alloy systems Cu-Ag,Cu-Au and Ag-Au from the elemental crystals and a L12 binary superstructure as references.Also,we present an alternative method for the determination of the three-dimensional Möbius functions by using the Kronecker expansion.