Computational modelling of amorphous mirror coatings for use in advanced gravitational wave detectors

Albert Einstein in 1916 predicted the existence of a Gravitational Wave in his General Theory of Relativity. These waves, which propagate at the speed of light transmit gravitational information through the Universe. Since its prediction by Einstein, astronomers and physicists have searched for them and developed method to detect them. Though so far unsuccessful, the search of Gravitational waves goes on and great efforts are being made to develop the most sensitive detectors yet in the hope of that first detection. Currently ground based detectors are limited by coating Brownian thermal noise due to excitation of the reflective coatings applied to the test masses. Through measurement of mechanical loss of a material the magnitude of the Brownian thermal noise can be determined. It is necessary to determine the root cause of mechanical loss in current coatings (Ta2O5¬ and SiO2). Work towards this goal is taking place on multi paths, directly, through characterisation of mechanical loss and indirectly through microscopy studies to determine the structural cause. In this thesis, the effect of TiO2 doping and heat treatment of Ta2O5 has been investigated. It has been previously shown that a TiO2 doping of Ta2O5 reduces the mechanical loss and that, that reduction is at a maximum at 30% TiO2. It has been determined through Electron Diffraction experiments that the structure of TiO2 doped Ta2O5 becomes more homogenous up to 30% doping. Through computation modelling of these structures using Density Functional Theory it has also been determined that the abundance of TiTaO2 ring formations also maximises at 30% doping. Further modelling has also determined that the TiTaO2 rings are more flexible that their counter parts of Ta2O2 and Ti2O2. From this it has been hypothesised that the overall flexibility of a structure is a strong component of the mechanical response of the structure. Hence by increasing the flexibility through TiO2 doping the mechanical loss (as Thermal Noise) is decreased similarly and this response would also be expected using similarly flexibility improving dopants