From first-principles to material properties

Madden, Paul A.; Heaton, Robert J.; Aguado, Andrés; Jahn, Sandro

doi:10.1016/j.theochem.2006.03.015

Cited by 88 publications

(101 citation statements)

References 34 publications

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“…A description of this model and the notation used for its parameters is reported in the appendix. The parameters for these potentials were obtained by matching the forces/dipoles obtained from DIPPIM to first-principles reference data [33]. Such an approach has been applied successfully in the case of other oxide materials [22][23][24][25][26][27][28][29][30][31][32].…”

Section: Potential Developmentmentioning

confidence: 99%

A dipole polarizable potential for reduced and doped CeO₂obtained from first principles

Burbano

Marrocchelli

Yildiz

et al. 2011

J. Phys.: Condens. Matter

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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: 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 CeO 2 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 CeO 2 in problems where ab initio calculations are not feasible due to their size limitations.

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Section: Potential Developmentmentioning

confidence: 99%

A dipole polarizable potential for reduced and doped CeO₂obtained from first principles

Burbano

Marrocchelli

Yildiz

et al. 2011

J. Phys.: Condens. Matter

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“…MD simulations are performed using an advanced ionic interaction model (AIM) (Aguado et al 2003;Madden et al 2006). The model takes into account the Coulomb interaction between charged particles, short-ranged repulsion due to the overlap of the charge densities, dispersion, ionic polarization effects and ion shape deformations.…”

Section: Computational Detailsmentioning

confidence: 99%

High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation

Jahn

2008

American Mineralogist

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Molecular dynamics simulations and first principles electronic structure calculations are used to study the structural behavior of orthoenstatite, MgSiO 3 , at high pressures. The calculations suggest two possible high-pressure polymorphs of orthoenstatite, one with P2 1 ca and the other with Pbca symmetry. Both polymorphs are structurally related to orthoenstatite. Molecular dynamics simulations reveal the displacive nature of the phase transitions between the three phases. Electronic structure calculations predict a phase transition from orthoenstatite to the metastable P2 1 ca structure at 9 GPa, which may explain the anomalies in elastic and vibrational properties observed experimentally. A second metastable transition from the P2 1 ca to the high-pressure Pbca structure may be observable above 20 GPa.

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“…Among those, the latter has proven to be efficient for the study of the structure and dynamics of the system at the microscopic scale, allowing the interpretation of ex-perimental results [32][33][34] and the prediction of quantities that hitherto remained unknown 29 . The simulations are based a polarizable ion model, which has strong physical grounds [35][36][37] and can efficiently be parameterized from first-principles [38][39][40] , i.e., without having empirically recourse to any experimental data.…”

Section: Introductionmentioning

confidence: 99%

Structure and dynamics in yttrium-based molten rare earth alkali fluorides

Levesque¹,

Sarou‐Kanian²,

Salanne³

et al. 2013

The Journal of Chemical Physics

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The transport properties of molten LiF-YF 3 mixtures have been studied by pulsed field gradient nuclear magnetic resonance spectroscopy, potentiometric experiments, and molecular dynamics simulations. The calculated diffusion coefficients and electric conductivities compare very well with the measurements across a wide composition range. We then extract static (radial distribution functions, coordination numbers distributions) and dynamic (cage correlation functions) quantities from the simulations. Then, we discuss the interplay between the microscopic structure of the molten salts and their dynamic properties. It is often considered that variations in the diffusion coefficient of the anions are mainly driven by the evolution of its coordination with the metallic ion (Y 3+ here). We compare this system with fluorozirconate melts and demonstrate that the coordination number is a poor indicator of the evolution of the diffusion coefficient. Instead, we propose to use the ionic bonds lifetime. We show that the weak Y-F ionic bonds in LiF-YF 3 do not induce the expected tendency of the fluoride diffusion coefficient to converge toward the one of yttrium cation when the content in YF 3 increases. Implications on the validity of the Nernst-Einstein relation for estimating the electrical conductivity are discussed.

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From first-principles to material properties

Cited by 88 publications

References 34 publications

A dipole polarizable potential for reduced and doped CeO₂obtained from first principles

A dipole polarizable potential for reduced and doped CeO₂obtained from first principles

High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation

Structure and dynamics in yttrium-based molten rare earth alkali fluorides

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From first-principles to material properties

Cited by 88 publications

References 34 publications

A dipole polarizable potential for reduced and doped CeO2obtained from first principles

A dipole polarizable potential for reduced and doped CeO2obtained from first principles

High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation

Structure and dynamics in yttrium-based molten rare earth alkali fluorides

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Product

Resources

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A dipole polarizable potential for reduced and doped CeO₂obtained from first principles

A dipole polarizable potential for reduced and doped CeO₂obtained from first principles