Molecular dynamics simulations of the radiation-induced structural changes in BaTiO3

In this paper, radiation-induced structural changes are simulated for BaTiO3 ferroelectrics using the technique of molecular dynamics simulation. Both bulk and surface BaTiO3 systems are studied. Structural changes such as oxygen vacancies and interstitial atoms, as well as the radiation-induced amorphization, are observed in the bulk system. In the surface system, the observed radiation-induced defects are mostly oxygen vacancies. The relationship between the structural changes and the incident energy is also studied. The simulated results are discussed in connection with the ferroelectric properties of the material. Our results may be of help in identifying possible mechanisms of radiation damages in BaTiO3 ferroelectrics.