Ionic conductivity of oxygen in BaTiO3, Ba0.9A0.1TiO3-δ (A: Li+, Na+, Ca2+), and BaTi0.9B0.1O3-δ (B: V3+, Cr3+, Si4+) crystals with cubic perovskite structure as cathode in fuel cell: A molecular dynamics study

Oxygen ions diffusion in the perfect barium titanate BaTiO3, Ba(0.9)A(0.1)TiO(3-delta) (A(:) Li+, Na+, Ca2+), and BaTi0.9B0.1O3-delta (B-: V3+, Cr-3+,Cr- Si4+) crystals using molecular dynamics, in order to improve the ionic conductivity of BaTiO3 as a cathode in fuel cells have been investigated. In this study, the interactions between the ions are modeled by the Buckingham and electrostatic potentials. The results of investigations into BaTiO3 structures including Li+, Na+, Ca2+, V3+, Cr3+ and Si4+, indicated that Li+ cation improves oxygen ions diffusion and thus the ionic conductivity of BaTiO3 is better than the others. In addition, it found that suitable site for doped external cations (Li+, Na+, Ca2+, V3+, Cr3+ and Si4+) to improve ionic conductivity of oxygen in ABO(3) Perovskite, is A-site. Also, investigation into migration and distribution of doped external cations showed that these cations refrain from the formation of cation clusters with a good approximation.