Transferable potentials for the Ti–O system

Autor:	Leslie Glasser, Herman le Roux
Rok vydání:	1997
Předmět:	Lattice energy Valence (chemistry) Chemistry Stereochemistry Oxide chemistry.chemical_element General Chemistry Crystal structure Ion chemistry.chemical_compound Ferromagnetism Chemical physics Materials Chemistry Antiferromagnetism Physics::Chemical Physics Titanium
Zdroj:	Journal of Materials Chemistry. 7:843-851
ISSN:	1364-5501 0959-9428
DOI:	10.1039/a607575d
Popis:	Transferable potentials have been derived by computer modelling of the series of higher titanium oxides, from Ti 2 O 3 (with Ti 3+ ions) to TiO 2 (with Ti 4+ ions), and including the lower members of the series of phases, Ti n O 2n-1 , which have mixed oxidation states; some of these are described as crystallographic shear phases. Two potential models have been developed: one comprises coulombic interactions between charge centres, a core–shell model for the oxygen anions, repulsive exponential anion–cation interactions and, in addition, primary antiferromagnetic interactions between Ti 3+ –Ti 3+ ions at short distances (r ij
Databáze:	OpenAIRE
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