Empirical electronic polarizabilities in oxides, hydroxides, oxyfluorides, and oxychlorides

Shannon, R. D.; Fischer, R. X.

doi:10.1103/physrevb.73.235111

Cited by 227 publications

(155 citation statements)

References 142 publications

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“…This approach has been critically examined very recently in an extensive survey of a wide range of materials by Shannon and Fischer. 5 Their analyses suggest that a better representation of refractive index data is achieved if the cation polarizability is allowed to increase above its free ion value in a coordination-number dependent way ͑the trend suggested by an examination of the environmental potential at a cation site 4 ͒. We propose to examine this suggestion by a study of a wider range of materials in our future work.…”

Section: B Comparison With Individual Ion Polarizabilitiesmentioning

confidence: 94%

“…3 This is the consequence of the confining effect of the potential exerted by the charge distribution of neighbors on the electron density of the anion. 3,4 It follows that the anionic polarizabilities relevant to condensed phase studies do not have a single, well-defined value: the value will vary from material to material 5,6 and between the liquid and solid phases of a single material. It will be different for an ion on the surface compared to the bulk 7,8 and change as pressure is applied, 9,10 it will even vary from one instant to another as an ion undergoes thermal motions which distort its coordination environment ͑the effect responsible for the Raman scattering͒.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Heaton

Madden

Clark

et al. 2006

The Journal of Chemical Physics

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A method is presented to allow the calculation of the dipole polarizabilities of ions and molecules in a condensed-phase coordination environment. These values will be useful for understanding the optical properties of materials and for developing simulation potentials which incorporate polarization effects. The reported values are derived from plane wave density functional theory calculations, though the method itself will apply to first-principles calculations on periodic systems more generally. After reporting results of test calculations on atoms to validate the procedure, values for the polarizabilities of the oxide ion and various cations in a range of materials are reported and compared with experimental information as well as previous theoretical results.

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Section: B Comparison With Individual Ion Polarizabilitiesmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%

Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Heaton

Madden

Clark

et al. 2006

The Journal of Chemical Physics

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“…a review see Shannon and Fisher, 2006). It is only recently that it has become possible to evaluate ionic polarizabilities in condensed phase by ab initio calculation (Heaton et al, 2006;Salanne et al, 2008).…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Properties of magmatic liquids by molecular dynamics simulation: The example of a MORB melt

et al. 2017

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International audienceA new atom-atom interaction potential is introduced for describing by classical molecular dynamics (MD) simulation the physical properties of natural silicate melts. The equation of state, the microscopic structure, the viscosity, the electrical conductivity, and the self-diffusion coefficients of ions in a mid-oceanic ridge basalt (MORB) melt are evaluated by MD over a large range of temperature and pressure (1673-3273 K and 0-60 GPa). A detailed comparison with experimental data shows that the model reproduces the thermodynamic, structural and transport properties of a MORB with an unprecedented accuracy. In particular, it is shown that the MORB melt crystallizes at lower mantle conditions into a perovskite phase whose the equation of state (EOS) is compatible with those proposed in the experimental literature. Moreover, in accordance with experimental findings, the simulation predicts not only that the MORB viscosity exhibits a (slight) minimum with the pressure, but also that the viscosity at high temperature remains very low (<100 mPa.s for T > 2273 K) even at high pressure (up to 40 GPa). However the evolution of the electrical conductivity with temperature and pressure is not always the symmetrical of that of the viscosity. In fact, the relationship between viscosity and electrical conductivity shows a crossover at around 2073 K

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“…Using the same tabulation (Table 6), polarization effects are predicted to operate in one sense for Y-HREE and Zr-Hf, and in the opposite sense for Nb-Ta. Using the more recent compilation of ionic polarizabilities of Shannon and Fischer (2006), dipole effects for Y-HREE should act in the opposite sense to Zr-Hf and Nb-Ta (Table 6). The differences in electronegativity and polarizability between Y and HREE are also small.…”

Section: Sources Of Deviation From the Lsmmentioning

confidence: 99%

Rare earth and high field strength element partitioning between iron-rich clinopyroxenes and felsic liquids

Olin

Wolff

2010

Contrib Mineral Petrol

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Rare earth elements are commonly assumed to substitute only for Ca in clinopyroxene because of the similarity of ionic radii for REE 3+ and Ca 2+ in 8-fold coordination. The assumption is valid for Mg-rich clinopyroxenes for which observed mineral/melt partition coefficients are readily predicted by the lattice strain model for substitution onto a single site (e.g. Wood and Blundy, 1997). We show that natural Fe-rich pyroxenes in both silica-undersaturated and -oversaturated magmatic systems deviate from this behavior. Salites (Mg# 48 to 59) in phonolites from Tenerife, ferrohedenbergites (Mg# 14.2 to 16.2) from the rhyolitic Bandelier Tuff, and ferroaugites (Mg# 9.6 to 32) from the rhyolitic Rattlesnake Tuff have higher heavy REE contents than predicted by single-site substitution. The ionic radius of Fe 2+ in 6-fold coordination is substantially greater than that of Mg 2+ , hence we propose that, in Fe-rich clinopyroxenes, heavy REE are significantly partitioned between 8-fold Ca sites and 6-fold Fe-Mg sites such that Yb and Lu exist dominantly in 6-fold coordination. We also outline a REE-based method of identifying pyroxene-melt pairs in systems with multiple liquid and crystal populations, based upon the assumption that LREE and MREE reside exclusively in 8-fold coordination in pyroxene.Contrary to expectations, interpolation of mineral/melt partition coefficient data for heavy REE does not predict the behavior of Y. We speculate that mass fractionation effects play a role in mineral/melt lithophile trace element partitioning that is detectable among pairs of isovalent elements with near-identical radii, such as Y-Ho, Zr-Hf, and Nb-Ta.

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Empirical electronic polarizabilities in oxides, hydroxides, oxyfluorides, and oxychlorides

Cited by 227 publications

References 142 publications

Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Condensed phase ionic polarizabilities from plane wave density functional theory calculations

Properties of magmatic liquids by molecular dynamics simulation: The example of a MORB melt

Rare earth and high field strength element partitioning between iron-rich clinopyroxenes and felsic liquids

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