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physics.chem-ph2010
Vacancy ordering effects on the conductivity of yttria- and scandia-doped zirconia
Dario Marrocchelli, Paul A Madden, Stefan T Norberg +1
Polarizable interaction potentials, parametrized using ab initio electronic structure calculations, have been used in molecular dynamics simulations to study the conduction mechani…
physics.chem-ph2009★ 42 cited
Cation composition effects on oxide conductivity in the Zr_2Y_2O_7-Y_3NbO_7 system
Dario Marrocchelli, Paul A Madden, Stefan T Norberg +1
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the…