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We have studied the dependence of metal oxide properties in moleculardynamics (MD) simulations on the polarizability of oxygen ions. We presentstudies of both liquid and crystalline structures of silica (SiO2), magnesia(MgO) and alumina (Al2O3). For each of the three oxides, two separatelyoptimized sets of force fields were used: (i) Long-range Coulomb interactionsbetween oxide and metal ions combined with a short-range pair potential. (ii)Extension of force field (i) by adding polarizability to the oxygen ions. Weshow that while an effective potential of type (i) without polarizable oxygenions can describe radial distributions and lattice constants reasonably well,potentials of type (ii) are required to obtain correct values for bond anglesand the equation of state. The importance of polarizability for metal oxideproperties decreases with increasing temperature.

Influence of polarizability on metal oxide properties studied by molecular dynamics simulations