Polarizable interatomic force field for TiO2 parametrized using density functional theory

Article

关键词: MOLECULAR-DYNAMICS;    AB-INITIO;    LATTICE-DYNAMICS;    ATOMISTIC SIMULATION;    COMPUTER EXPERIMENTS;    CRYSTAL-STRUCTURE;    TITANIUM-DIOXIDE;    CLASSICAL FLUIDS;    IONIC SYSTEMS;    RUTILE;   

DOI  :  10.1103/PhysRevB.81.134108

来源: SCIE

【 摘 要 】

We report a classical interatomic force field for TiO2, which has been parametrized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this classical potential is tested by evaluating the structural properties, equation of state, phonon properties, thermal expansion, and some thermodynamic quantities such as entropy, free energy, and specific heat under constant volume. The good agreement of our results with ab initio calculations and with experimental data, indicates that our force field describes the atomic interactions of TiO2 in the rutile structure very well. The force field can also describe the structures of the brookite and anatase crystals with good accuracy.

【 授权许可】

Free