Condensed Matter Physics, 1999, vol. 2, No. 2(18), p. 329-337, English
DOI:10.5488/CMP.2.2.329

Title: MOLECULAR DYNAMICS STUDY OF TERNARY SYSTEM K+K^{+q}+O^{-2q}
Authors: A.L.Shimkevich, I.Yu.Shimkevich, V.V.Kuzin (Institute of Physics and Power Engineering, 1 Bondarenko Sq., Obninsk, Kaluga reg., 249020 Russia)

Results of molecular dynamics (MD) simulation of potassium/oxygen melt, K+K$^{+q}$+O$^{-2q}$, at the temperature of 550 K are presented. MD simulation has been performed for oxygen charge $-2q = -1,\,-2$ in the frame of $NVT$ ensemble with only a part of potassium atoms being charged. Evolution of thermodynamic characteristics of the system has been examined up to $t = 9.7\times 10^{-10}\unit{s}$. Voronoi-Delauney theory of division of space into polyhedra has been employed to analyze resulting atomic configurations. Structural and dynamic changes observed, point to the possibility for oxygen to form clusters in alkali metals.

Comments: Figs. 4, Refs. 6, Tabs. 4.

 [ps,pdf] << Contents of Vol.2 No.2(18)