46 citations · 94 across the 4 of their papers we have counts for
4 papers
A Dipole Polarizable Potential for Reduced and Doped CeO from First-Principles
Mario Burbano, Dario Marrocchelli, Bilge Yildiz +5
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO. We use a dipole-polarizable potential (DIPPIM) and optimi…
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…
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…
The pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 at high pressure: a mechanism of the zinc blende/cinnabar reconstructive phase transition
D. P. Kozlenko, K. Knorr, L. Ehm +4
The structure of the pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 has been studied by means of X-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase tran…