Relations between Atomic Arrangement and Electronic Structure in Liquid Metals and Alloys

Abstract

In the beginning was the diffraction model. It establishes a clearcut relation between structure and electronic properties, and it works well for N.F.E. metals. For elements reliable experimental structure factors are known. In monovalent metals inaccuracies arise from the near-coincidence of the steep slope of the structure factor and the node in the pseudopotential in the important region of q just below 2k_F. Yet accuracies within 10%, typically, can be obtained in calculations of the resistivity, ρ, and the thermopower, Q. In alloys difficulties arise because partial structure factors are usually not known from experiment and one has then to rely upon HSPY (hard sphere Percus-Yevick) structure factors, which obviously involve two serious approximations: that of the Percus-Yevick approximation and that of hard-sphere potentials. But by reasonable choice of structural parameters in the HSPY expressions agreement within, say, 20% can be obtained.