Philipp Beck, Peter Brommer, Johannes Roth, Hans-Rainer Trebin
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. 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.
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http://arxiv.org/abs/1205.6296
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