Abstract
A structure map using the average electron count and d orbital energy difference as indices is used to sort transition metal alloys of stoichiometry AB. The gross features of the map are mimicked by tight-binding calculations. The inclusion of s orbitals on the metal atoms appear to be important in the determination of alloy structure in some parts of the calculated map. The correct coloring of the elemental lattice as a function of electron count is reproduced by calculation (i.e., AuCd vs WC and CsCl vs CuTi). Two new stability fields for the WC and CuTi structures are predicted. The calculations fail to really distinguish bcc, fcc, and hcp derivative structures in the region of 6–8 d + s valence electrons per atom. In this part of the structure map the calculations appear to be sensitive to small geometrical changes.
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