Molecular dynamics simulation of rutile TiO2 and potassium hexatitanate (K2Ti6O13) crystal

This paper presents the results of molecular dynamics (MD) simulation on the rutile titanium dioxide and potassium hexatitanate (K(2)O(.)6TiO(2) or K2Ti6O13) crystal. The interaction of atoms is described by two-body central force interatomic potential, which includes Coulombic term, Gilbert-type repulsion term, van der Waals term and Morse-type potential. The optimized crystal structure of rutile TiO2 is in very good agreement with the experimental data in the literature. The present MD simulation also gives several physical properties, including volume thermal expansivity and elastic bulk modulus.