MOLECULAR DYNAMICS SIMULATION OF THE DIFFUSION PROCESS OF SODIUM ATOMS IN Na2O.3SiO2 AND Na2O.4SiO2 SYSTEMS

DOI: 10.18173/2354-1059.2023-0056

Abstract

The Na2O.3SiO2 and Na2O.4SiO2 materials have been investigated in the range of temperatures from 973 K to 1573 K by using molecular dynamics simulations. The diffusion behaviors of sodium atoms in a fixed Si-O network have been assessed by analyzing both the mean square displacement of sodium atoms and the number of O coordination of sodium atoms. The results show that the diffusion behavior of sodium atoms is governed by the rate of change in their oxygen coordination number. This dependence is described by a quadratic equation, applicable to all samples considered at various temperatures and SiO2 content.