Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I(h).

Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I(h). Research Abstract Details 

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Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I(h). Abstract Text:

We present a model for the determination of the thermal equilibrium concentrations of Bjerrum defects, molecular point defects, and their aggregates in ice I(h). First, using a procedure which minimizes the free energy of an ice crystal with respect to the numbers of defect species, we derive a set of equations for the equilibrium concentrations of free Bjerrum and point defects, as well their complexes. Using density-functional-theory calculations, we then evaluate the binding energies of Bjerrum-defect/vacancy and Bjerrum-defect/interstitial complexes. In contrast to the complexes which involve the molecular vacancy, the results suggest that the molecular interstitial binds preferentially to the D-type Bjerrum defect. Using both theoretical binding and formation free energies as well as the available experimental data, we find that the preferential binding and the substantial presence of the interstitial as the predominant point defect in ice I(h) may lead to conditions in which the number of free D defects becomes considerably smaller than that of free L defects. Such a scenario could possibly be involved in the experimentally observed inactivity of D-type Bjerrum defects in the electrical properties of ice I(h).

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Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I(h). Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 128

Page Numbers: 164502

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ISSN: 0021-9606

DAY: 28

MONTH: Apr

YEAR: 2008

Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I(h). Information

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LANGUAGE: eng

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Grant and Affiliation Information for Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice I(h).

AFFILIATION: Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Unicamp, Caixa Postal 6165, 13083-970 Campinas, São Paulo, Brazil.

Country: United States

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MEDLINETA: J Chem Phys

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