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Type: Artigo
Title: Modeling equilibrium concentrations of Bjerrum and molecular point defects and their complexes in ice Ih
Author: Koning, Maurice de
Antonelli, Alex
Abstract: We present a model for the determination of the thermal equilibrium concentrations of Bjerrum defects, molecular point defects, and their aggregates in ice Ih. 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 Ih 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 Ih.
Subject: Gelo
Gelo hexagonal
Teoria do funcional de densidade
Modelagem molecular
Country: Estados Unidos
Editor: American Institute of Physics
Citation: Journal Of Chemical Physics. Amer Inst Physics, v. 128, n. 16, 2008.
Rights: fechado
Identifier DOI: 10.1063/1.2902280
Date Issue: 2008
Appears in Collections:IFGW - Artigos e Outros Documentos

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