E. M. Rotiu, B. A. Sava, M. Elisa, Molecular dynamics simulation for ternary lithium-aluminium-phosphate glass, Opoelectron. Adv. Mater. – Rap. Comm., 3/10 (2009) 1050 – 1055

Title: Molecular dynamics simulation for ternary lithium-aluminium-phosphate glass

Abstract: P(2)O(5)-Al(2)O(3)-Li(2)O vitreous system structure was simulated by molecular dynamic (MD) method. The knowledge of analytical formula of the interaction forces enables, for a limited number of ions, to solve the Newtonian equations, which describe the particles movement. The simulation gives atomic system configuration images, at several temperatures, starting at 3000K, down to 1000K, 700K and 300K temperatures. Information about glass structure was determined by calculation of radial distribution function. The maxima from the radial distribution function represent the most likely distances between two ionic species.

Key words: Molecular dynamics simulation; Phosphate glass; Lithium oxide; Aluminium oxide