Calculation of phase transformation of vanadium oxide using MD simulation and its validation by experimental values

In the first part of this work, a combination of a software program (molecular dynamic simulation) and traditional optical equations are employed to calculate the state density and band structures of vanadium oxide (including VO, VO₂, V₂O₃ and V₂O₅) in the wavelength range of 10600 nm to confirm the presence of phase transformations of vanadium oxide. The calculations show that VO and V₂O₃ have transited completely from a semiconductor phase to the metallic phase in the temperature range of 278 K to 353 K, the transition of the VO₂ state occurred at a temperature of 341 K and V₂O₅ has not transited in the same temperature range. In the second part of this work, the phase transition characteristic of vanadium oxide thin films was reported using experimental values of hysteresis properties. The influence of the film components on the optical properties (transmittance) was studied.