Model angular distribution functions in CA3, CA4 and CA6 structural units of glassy systems

• Autorzy: Bergmański G. , Feliziani S. , Rybicki J.
• Języki publikacji: EN

Abstrakty

EN

We have calculated model partial angular distribution functions (pADFs) in CA3, CA4 and CA6 structural units, i. e. an equilateral triangle with three vertical anions, A, and a central cation, C, a regular tetrahedron with four vertical anions, A, and a central cation, C and a square bipyramid with six vertical anions, A, and a central cation, C. The model pADFs were calculated employing a simple Monte Carlo procedure: the ions were being shifted at random within 3D spheres of radius r with uniform probability density and the AAA, ACA and CAA angles were calculated for each random configuration. Repeating the calculation 10(8) - 10(9) times produced smooth probability densities for the angles' values. Conventional reference data so obtained can be applied to estimate the overall degree of deformation of the considered structural units in numerically simulated materials.

Słowa kluczowe

EN

structure of matter; disordered systems; short-range order; stochastic geometry

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2007
• Tom: Vol. 11, No 3
• Strony: 185--195
• Opis fizyczny: Bibliogr. 26 poz., rys., tab.

Twórcy

autor

Bergmański G.

autor

Feliziani S.

autor

Rybicki J.

• Department of Solid State Physics, Faculty of Technical Physics and Applied Mathematics, Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdansk, Poland,

Bibliografia

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