Zobrazeno 1 - 10
of 91
pro vyhledávání: '"Marrocchelli, Dario"'
Studying the conduction mechanism of stabilised zirconias by means of molecular dynamics simulations
Autor:
Marrocchelli, Dario
Stabilised zirconias have a remarkable variety of technological and commercial applications, e.g., thermal barrier coatings, gas sensors, solid oxide fuel cells, ceramic knives and even fashion jewelry. This amazing versatility seems to originate fro
Externí odkaz:
http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.562961
Publikováno v:
Phys.Chem.Chem.Phys., 2014, 16, 8320-8331
Ceria (CeO$_{2}$) 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 this topic over the last decade has given rise to claims of much improve
Externí odkaz:
http://arxiv.org/abs/1404.3036
Publikováno v:
J. Phys.: Condens. Matter, 26, 244103, 2014
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 potential are derived on a purely non empirical, first-principles basis. For
Externí odkaz:
http://arxiv.org/abs/1402.4191
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 the field of Solid Oxide Fuel Cells (SOFCs). The simulations were perfor
Externí odkaz:
http://arxiv.org/abs/1304.6434
Autor:
Burbano, Mario, Marrocchelli, Dario, Yildiz, Bilge, Tuller, Harry L, Norberg, Stefan T, Hull, Stephen, Madden, Paul A, Watson, Graeme W.
Publikováno v:
J. Phys.: Condens. Matter 23 (2011) 255402
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT calculations. The
Externí odkaz:
http://arxiv.org/abs/1105.4112
Polarizable interaction potentials, parametrized using ab initio electronic structure calculations, have been used in molecular dynamics simulations to study the conduction mechanism in Y2 O3 - and Sc2 O3 -doped zirconias. The influence of vacancy-va
Externí odkaz:
http://arxiv.org/abs/1007.3167
Publikováno v:
J. Phys.: Condens. Matter 22 (2010) 152102
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 polarization effects, was parameterized from first-principles calculations. Our s
Externí odkaz:
http://arxiv.org/abs/1002.3265
Publikováno v:
J. Phys.: Condens. Matter 21 (2009) 405403
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 Zr2Y2O7-Y3NbO7 system and to link the dynamical properties to the deg
Externí odkaz:
http://arxiv.org/abs/0907.4235
A dipole polarizable potential for reduced and doped CeO[subscript 2] obtained from first principles
Autor:
Burbano, Mario, Marrocchelli, Dario, Yildiz, Bilge, Norberg, Stefan T., Hull, Stephen, Madden, Paul A., Watson, Graeme W., Tuller, Harry L.
Publikováno v:
arXiv
Author Manuscript date May 20, 2011
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO[subscript 2]. We use a dipole polarizable potential (DIPPIM: the dipole polarizable ion mod
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO[subscript 2]. We use a dipole polarizable potential (DIPPIM: the dipole polarizable ion mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od________88::8809a7518582efa88f49d42daa8a8937
https://orcid.org/0000-0002-2688-5666
https://orcid.org/0000-0002-2688-5666