Local Electronic Structure and Short-Range Order in a Computer Simulated Amorphous Metal

A.Ya. Belenkii and M.A. Fradkin
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A.Ya. Belenkii: Department of Metal Physics, I.P. Bardin Central Research Institute of Ferrous Metallurgy, Moscow, 107005, USSR
M.A. Fradkin: Department of Metal Physics, I.P. Bardin Central Research Institute of Ferrous Metallurgy, Moscow, 107005, USSR

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 232-237

Abstract: The relationship between topological short-range order and a local electronic structure was analyzed in the computer model of an amorphous metal. The model, obtained by means of the original self-consistent cluster simulation procedure was studied with the use of Voronoi tesselation, the distribution of the atomic level stresses and the icosahedral order parameters. It was found that a marked correlation exists within 2 atomic parameter groups, one of which corresponds to the local dilatation and the other to the spherical symmetry distortion.The local density of electronic d-states (DOS) and the distribution of the electronic parameters was analyzed. The local electronic structure, calculated within the tight-binding approximation, appears to depend on the local atomic order by two-fold means: the interatomic distances decrease leads to the increase of the local bandwidth, and the icosahedral configuration distortion reduces the DOS at the Fermi level. The study of the local configurations stability shows, that the most stable configurations are the slightly distorted icosahedra.

Date: 1991
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DOI: 10.1142/S0129183191000238

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