Electron properties and chemical bonds in new multicomponent solid solutions of Sc2CO-(TiN, ZrN, HfN) systems

A.L.Ivanovsky, O.Yu.Kontsevoy, A.N.Skazkin

Institute for Solid Chemistry, Russian Academy of Sciences, Ural Division, 91 Pervomayskaya St., 620219 Ekaterinburg, Russia

Received February 9, 1998

Electron energy properties of cubic solid solutions Sc0.75M0.25C0.50N0.25O0.25 (M = Ti, Zr, Hf) with different ordering types of various atoms have been studied using the non-empirical band method LMTO-OAS. The nature of local interatomic bonds is considered also within the frame of cluster LCAO method with PMX parametrization. The most energetically favorable atomic ordering configurations of components in single-phase solid solutions have been established. A possibility of polytypes formation on Sc-M-C-N-O systems has been supposed.

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