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Molecular dynamics simulation for ternary lithium-aluminium-phosphate glass

E. M. ROTIU1, B. A. SAVA1,* , M. ELISA2

Affiliation

  1. National Institute of Glass, 47th Th. Pallady Av., Sect.3, 032258, Bucharest, Romania
  2. Department of Optospintronics, National Institute of Optoelectronics-INOE 2000, 1st Atomistilor Street, P.O. Box MG - 5, RO-77125, Com. Magurele, Romania

Abstract

P2O5-Al2O3-Li2O 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.

Keywords

Molecular dynamics simulation, Phosphate glass, Lithium oxide, Aluminium oxide.

Citation

E. M. ROTIU, B. A. SAVA, M. ELISA, Molecular dynamics simulation for ternary lithium-aluminium-phosphate glass, Optoelectronics and Advanced Materials - Rapid Communications, 3, 10, October 2009, pp.1050-1055 (2009).

Submitted at: Feb. 2, 2009

Accepted at: Oct. 2, 2009