Effect of La2O3 on the properties of vanadium phosphate glasses: Structure-conductivity relation by molecular dynamics with self-assembly

Abstract

Glasses in the yP2O5–xLa2O3–(100-y-x)V2O5 system have been obtained in the composition ranges of y = 5, 10, and 15 mol% and x = 1, 2, 3, 4, and 5 mol% using the melt quenching method. The concentration dependences of characteristic temperatures and density are found to pass through the maximum and minimum, respectively. In all studied composition ranges, the introduction of 1 mol% La2O3 leads to a slight increase in conductivity; after that, the conductivity gradually decreases. Such behavior is explained by the results of non-constant field molecular dynamics simulation in terms of the mean coordination number of the V…V pair. The conductivity value at a temperature of 50 °C reaches 3.2·10−4 S·cm−1 for the composition x = 1 and y = 5.