Development of novel interatomic potentials for simulation of rutile TiO2

Abstract A novel interatomic potential for molecular dynamic (MD) simulation of rutile TiO2 crystals was developed based on Buckingham pairwise potentials. MD simulation of rutile TiO2 was conducted using the developed potentials to obtain various physical parameters (e.g., lattice constant, bulk modulus, shear modulus, and elastic modulus) of rutile TiO2 crystals. Results based on the developed potentials were then compared with the experimental results and first-principles calculations. The results indicated that the developed interatomic potentials can accurately calculate various physical parameters (e.g., lattice constant, bulk modulus, shear modulus, and elastic modulus) of rutile TiO2 crystals. Calculated based on the developed potentials, the melting point of rutile TiO2 was highly consistent with the experimental values which demonstrates the validity of the developed potentials.