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| Title |
Computer modeling of disordering in spinels as a
function of their components electronic structures |
| Creator/Author |
Kutolin,
S.A. ; Tishchenko,
V.P. ; Kotyukov,
V.I. ; Kotlevskaya,
N.L. |
| Publication Date |
1987 Jul 01 |
| OSTI Identifier |
OSTI ID: 5762256 |
| Other Number(s) |
CODEN: INOMA |
| Resource Type |
Journal Article |
| Resource Relation |
Inorg. Mater. (Engl. Transl.) ; Vol/Issue: 23:2;
Translated from Izv. Akad. Nauk SSSR, Neorg. Mater.; 23: No. 2, 268-272(Feb 1987) |
| Research Org |
Novosibirsk Institute of Railway Transport Engineers,
USSR |
| Subject |
360202 -- Ceramics, Cermets, & Refractories--
Structure & Phase Studies ;640302 -- Atomic, Molecular & Chemical Physics-- Atomic
& Molecular Properties & Theory; SPINELS-- ATOMIC MODELS;SPINELS-- COMPUTERIZED
SIMULATION;SPINELS-- ELECTRONIC STRUCTURE;SPINELS-- ORDER-DISORDER TRANSFORMATIONS;
CADMIUM OXIDES;CHARGE DISTRIBUTION;CHROMIUM OXIDES;COBALT OXIDES;COPPER OXIDES;EUROPIUM
OXIDES;FERMI LEVEL;GALLIUM OXIDES;LANTHANUM OXIDES;MANGANESE OXIDES;NICKEL OXIDES;NIOBIUM
OXIDES;ORDER PARAMETERS;QUANTUM MECHANICS;RHODIUM OXIDES;TIN OXIDES;TITANIUM
OXIDES;VANADIUM OXIDES;ZINC OXIDES;ZIRCONIUM OXIDES |
| Related Subject |
ALKALINE EARTH METAL COMPOUNDS;ALUMINIUM
COMPOUNDS;ALUMINIUM OXIDES;CADMIUM COMPOUNDS;CHALCOGENIDES;CHROMIUM COMPOUNDS;COBALT
COMPOUNDS;COPPER COMPOUNDS;ENERGY LEVELS;EUROPIUM COMPOUNDS;GALLIUM COMPOUNDS;LANTHANUM
COMPOUNDS;MAGNESIUM COMPOUNDS;MAGNESIUM OXIDES;MANGANESE COMPOUNDS;MATHEMATICAL
MODELS;MECHANICS;MINERALS;NICKEL COMPOUNDS;NIOBIUM COMPOUNDS;OXIDE MINERALS;OXIDES;OXYGEN
COMPOUNDS;PHASE TRANSFORMATIONS;RARE EARTH COMPOUNDS;REFRACTORY METAL COMPOUNDS;RHODIUM
COMPOUNDS;SIMULATION;TIN COMPOUNDS;TITANIUM COMPOUNDS;TRANSITION ELEMENT
COMPOUNDS;VANADIUM COMPOUNDS;ZINC COMPOUNDS;ZIRCONIUM COMPOUNDS |
Description/
Abstract |
Solution rules have been obtained in explicit form
for the first time by computer modeling that enable us to use information on the
electronic structure of the elements A and B in the sublattice of metals in the condensed
state to predict the tetrahedral and octahedral distribution of cations in Ab/sub 2/O/sub
4/ spinels.^The authors have derived rules for the calculation of the crystalline field
stabilization energy for some transition metal elements in the tetrahedral and octahedral
holes from the electronic structure of components A and B by means of a computer
experiment.^The preference for normal, reverse, and intermediate distributions of cations
in spinels and the values of the crystalline field stabilization energy for transition
metals in tetrahedral and octahedral holes are determined by the value of the Fermi energy
and the s- and d-electron level states of the A and B elements in spinels. |
| Country of Publication |
United States |
| Language |
English |
| Format |
Pages: 233-236 |
| System Entry Date |
2001 May 13 |
