Journal ArticleDOI
Oxygen incorporation in the alkaline earth fluorides
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TLDR
In this paper, the thermodynamics and kinetics of oxygen incorporation in the alkaline earth fluor ides are discussed, based on the results of calculated energies of formation of a range of defects and defect clusters.About:
This article is published in Journal of Physics and Chemistry of Solids.The article was published on 1977-01-01. It has received 47 citations till now. The article focuses on the topics: Oxygen.read more
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Modeling of Silicon Substitution in SAPO-5 and SAPO-34 Molecular Sieves
TL;DR: In this article, the authors investigated the energy properties of Si island formation in Si-substituted aluminophosphate molecular sieves and found that the acidity of these systems is directly related to the concentration of Si islands.
Journal ArticleDOI
Defect chemistry and proton-dopant association in BaZrO3 and BaPrO3
TL;DR: In this article, defect reactions, water incorporation and proton-dopant association in cubic cubic BaZrO3 and orthorhombic BaPrO3 perovskite materials are investigated using well-established atomistic simulation techniques.
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Defect and Dopant Properties of the SrCeO3-Based Proton Conductor
Glenn C. Mather,M. Saiful Islam +1 more
TL;DR: In this paper, the interatomic potential model first reproduces the observed distorted perovskite structure of the SrCeO3 system, and the results support the premise that the absence of ionic conductivity at low doping levels is associated with dopant partitioning over both A and B sites.
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A computer simulation study of (OH) defects in olivine
Kate Wright,C. R. A. Catlow +1 more
TL;DR: In this paper, the authors used atomistic computer simulation techniques based on the Born model of solids, to investigate the structures and energies of OH defects in olivine and found that the most favourable route for incorporation of OH into olivinite involves reactions with water accompanied by the reduction of ferric iron for which they obtained a solution energy of 0.46 eV.
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Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
Journal ArticleDOI
Absorption Spectrum of Gaseous F- and Electron Affinities of the Halogen Atoms
R. Stephen Berry,Curt W. Reimann +1 more
TL;DR: In this article, the absorption spectrum of gaseous fluoride ion has been observed in shock-heated vapors of CsF, RbF, and KF and the electron affinity determined from the low-energy threshold is 3.448±0.005 eV.
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The dissociation energies of gaseous alkali halides
Leo Brewer,Elizabeth B. Brackett +1 more
TL;DR: In this paper, the authors presented the experimental values of dissociation energies of gaseous alkali halides and the calculation methods used for combining the experimental data, and a method for combining experimental data was presented.