Analysis of high pressure response of nano-TiO₂ for anatase and rutile phase

Abstract In this work, we have utilized four different equations of states (EOSs), in particular the modified Lenard Jones EOS, Birch–Murnaghan EOS, Vinet–Rydberg EOS and Thomsen EOS, which depend on various central ideas to compute the pressure dependent properties of TiO 2 for anatase and rutile phases. We found that the modified Lenard Jones EOS is generally reasonable to work out pressure dependent properties of TiO 2 (rutile stage) while every one of these situations of state are similarly appropriate to compute compression at high pressure for TiO 2 (rutile stage). We further found the modified Lenard Jones EOS is more steady to compute the Gruneisen parameter for both rutile phase and anatase phase since this EOS gives practically predictable values of the Gruneisen parameter as pressure increments and the diagram plotted between Gruneisen parameter and volume pressure proportion is additionally a straight line.