A dipole polarizable potential for reduced and doped CeO2 obtained from first principles
Artikel i vetenskaplig tidskrift, 2011

In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO2. We use a dipole polarizable potential (DIPPIM: the dipole polarizable ion model) and optimize its parameters by fitting them to a series of density functional theory calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO2 and by comparing them against experimental values. The values for all the calculated properties (thermal and chemical expansion coefficients, lattice parameters, oxygen migration energies, local crystalline structure and elastic constants) are within 10-15% of the experimental ones, an accuracy comparable to that of ab initio calculations. This result suggests the use of this new potential for reliably predicting atomic scale properties of CeO2 in problems where ab initio calculations are not feasible due to their size limitations.

lattice-parameter

1st-principles

electronic-structure

cerium dioxide

electrical-conductivity

thermal-expansion

low-index surfaces

oxide fuel-cells

molecular-dynamics simulation

ionic-conductivity

Författare

M. Burbano

Trinity College Dublin

Dario Marrocchelli

Massachusetts Institute of Technology (MIT)

B. Yildiz

Massachusetts Institute of Technology (MIT)

H. L. Tuller

Massachusetts Institute of Technology (MIT)

Stefan Norberg

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

S. Hull

ISIS Facility

Paul Madden

University of Oxford

G. W. Watson

Trinity College Dublin

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 23 25 255402

Ämneskategorier

Fysik

DOI

10.1088/0953-8984/23/25/255402

Mer information

Senast uppdaterat

2018-07-04