80 citations · 243 across the 7 of their papers we have counts for
7 papers
Ceria co-doping: Synergistic or average effect?
Mario Burbano, Sian Nadin, Dario Marrocchelli +2
Ceria (CeO) co-doping has been suggested as a means to achieve ionic conductivities that are significantly higher than those in singly-doped systems. Rekindled interest in th…
Effect of dispersion interactions on the properties of LiF in condensed phases
Dario Corradini, Dario Marrocchelli, Paul A. Madden +1
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potenti…
Strain effects on the ionic conductivity of Y-doped ceria: A simulation study
Mario Burbano, Dario Marrocchelli, Graeme W Watson
In this paper we report a computational study of the effects of strain on the conductivity of Y-doped ceria (YDC). This material was chosen as it is of technological interest in th…
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…
High-pressure behaviour of GeO2: a simulation study
Dario Marrocchelli, Mathieu Salanne, Paul A Madden
In this work we study the high pressure behaviour of liquid and glassy GeO2 by means of molecular dynamics simulations. The interaction potential, which includes dipole polarizatio…