Hopping conductivity in V2O5-P2O5 glasses: Experiment and non-constant force field molecular dynamics

Structural changes in V2O5-P2O5 glasses: non-constant force field molecular dynamics and IR spectroscopy

“…One can see phosphate-vanadate chains and valent angles R-O-R. The interatomic distances correspond to experimental data on single and double bond lengths, as was shown in detail in our previous work [8]. Fig.…”

“…Glasses of the xV 2 O 5 -(1-x)P 2 O 5 (x = 35-95 mol %) system were obtained by melt quenching by the technique described in [8]. Their amorphous nature was confirmed by X-ray diffraction using a D/Max 2200 diffractometer (Rigaku, Japan) with Cu Kα radiation (λ = 1.5418 Å) in a 2θ range of 15-55°.…”

“…Molecular dynamics simulation was performed with CUDA version of aztotMD software [21] This corrective was made according to some experimental evidence. The box sizes were chosen to match the earlier obtained density data [8]. A summary of the simulated system's size is given in Table 1.…”

“…Finally, after the selfassembly procedure, the main part of the simulation was provided during 3'000'000 steps with a timestep of 1 fs. The force field for this stage was replaced with the one from our previous work [8]. The electrostatics was calculated in a way suggested by Fennel and Gezelter [23].…”

“…At the same time, despite numerous works devoted to the study of vanadate-phosphate glasses in terms of their conductivity, insufficient attention has been paid to the explanation of some concentration dependence of non-electrical properties. For example, we have carried out a detailed study of the thermal and transport properties of xV 2 O 5 -(1-x)P 2 O 5 (x = 35-95 mol %) glasses, and it appeared that the properties change non-linearly with vanadium content and their concentration dependences demonstrate several clearly distinguished ranges [8]. It has been suggested…”