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ld~lt~: "llaeeleetmniestmcturesofpureSeandY rnetals with hep structure have been determined by one-atom (OA) ~heory, which are [Ar](3d~)"~" (4s~)o'~°(4sf) °'~' and [Kr] (4d.)"~° (5s~)°'947° (Sst) °'~°° • According to their dectmnic structure, their potential cm'ves, cohesive energies, lattice constants, elasticity and the tempermawe dependence of linear thermal expansion coefficients have been calculated. The ehctnmie structures and characteristic properties of these meta/s wi& bcc stng4ures and primary liquids have also been studied, which has supplied the ~ parameters and property parameters of Sc and Y with diffet~mt crystal structures and also supplied a series of c~aplete data for the theoretical design of Sc and Y based materials.

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