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Influence of polarizability on metal oxide properties studied by molecular dynamics simulations
We have studied the dependence of metal oxide properties in molecular
dynamics (MD) simulations on the polarizability of oxygen ions. We present
studies of both liquid and crystalline structures of silica (SiO2), magnesia
(MgO) and alumina (Al2O3). For each of the three oxides, two separately
optimized sets of force fields were used: (i) Long-range Coulomb interactions
between oxide and metal ions combined with a short-range pair potential. (ii)
Extension of force field (i) by adding polarizability to the oxygen ions. We
show that while an effective potential of type (i) without polarizable oxygen
ions can describe radial distributions and lattice constants reasonably well,
potentials of type (ii) are required to obtain correct values for bond angles
and the equation of state. The importance of polarizability for metal oxide
properties decreases with increasing temperature.Comment: 8 pages, 7 figure
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