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Showing 1 to 9 of 9 for “"Bond Valence"”.
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The Physico-chemical Nature of the Chemical Bond: Valence Bonding and the Path of Physico-chemical Emergence
… of quantum mechanics to the problem of chemical bonding by physicists and chemists, formed the chemical bond into a physico-chemical theory. In the late nineteenth-century context of early physical chemistry, the chemical bond was known as a physical link between atoms, which could not be studied …
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Multiscale Simulations of Dynamics of Ferroelectric Domains
… develop a model potential based on principles of bond-valence and bond-valence vector conservation. The model potentials for PbTiO3 and BiFeO3 are parameterized using the results from first-principles calculations. The bond-valence-based force field allows for molecular dynamics simulations of …
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A study of the synthesis, structure, and ionic conductivity of sodium and lithium lanthanide pyrosilicates, A3LnSi2O7
… by pair distribution function analysis, bond length analysis, and bond-valence calculations. Potential conduction pathways within the A3LnSi2O7 structures were identified with bond-valence methods and used to propose conduction mechanisms for alkali ion trans- port. Variable temperature …
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Structural studies of mineral silicates and synthetic sulfosalts characterised by mixed occupancies
… microprobe analyses, polyhedral distortion and bond valence analysis results. To this end two FORTRAN programs were written, OCCGEN96 and VOLUME96, the former to calculate the occupancy of a site based on the bond valence contributions of its constituents, and the latter to calculate its …
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Exploring Electrochemical Properties of Ti-Containing Oxides as Anodes for SOFCs
… in H2 at elevated temperatures. Bond valence sum mismatch calculation showed that the ion exchange reaction happened along the 1D channel along c-axis.
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An Improved MUSIC Model for Gibbsite
… reactions at gibbsite surfaces by applying a new bond-valence method to gibbsite (001)-type and (100)-type surface structures based on <em>ab initio</em> calculations. The resulting pKa estimates are not to be taken as precise values due to difficulties and assumptions associated with calculating …
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OXYGEN STORAGE PROPERTIES OF TERNARY METAL OXIDE SYSTEMS FOR CHEMICAL LOOPING REACTIONS
… the oxygen incorporation kinetics, we employed bond valence sum analysis of the Fe-O bonding across the series. The more underbonded the Fe cation, the more facile the oxygen insertion. During the cycling experiments all samples exhibited reversible oxygen insertion at 600 °C for this series, …
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Untersuchungen von Struktur-Eigenschafts-Beziehungen bei Trihalogenometallaten AMX3 von Germanium(II), Zinn(II) und Blei(II)
Die Dissertation beschäftigt sich mit dem Aufbau, den <br>Bindungsverhältnissen und den physikalischen Eigenschaften von <br>kristallinen Trihalogenometallaten AMX3 mit den zweiwertigen Kationen M <br>= Ge(II), Sn(II) und Pb(II) sowie großen monovalenten Gegenkationen (A = <br>Cs+, [(CH3)4-xNHx]+), …
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Superstructures of Magnetic Materials
… atoms as well as the largest variations of the bond distances to neighboring atoms. Thus, the Ni atoms carry the valence band, which is responsible for the charge-density wave. For a single layer of Ni atoms a commensurate charge-density wave would result. A frustration is caused by the …