Published October 2005
| Version v1
Journal article
Simulation of Fe3+ Moessbauer spectra parameters in variable composition chromospinelides by Χα discrete variation method
- 1. UrO RAN, Inst. Khimii Tverdogo Tela, Ekaterinburg (Russian Federation)
- 2. UrO RAN, Inst. Geologii i Geokhimii, Ekaterinburg (Russian Federation)
Description
One studies the problem to interpret the Moessbauer spectra of 57Fe3+ ions in chromspinelide minerals. One carried out non-empirical self-congruent cluster calculations of electronic structure of Fe3+ ions, of electric field gradient in nuclei of Fe3+ ions and of parameters of quadrupole splitting of the Moessbauer spectra of Fe3+ ions both in non-converted and in partially converted (Mg1-xFex)(Al1-yFey)O4 composition spinel. The calculations are based on the discrete variation Χα-method at simulation of the local structural variations associated with geometry variations of Fe3+ ion closest environment at occurrence of Fe → Al substantiation imperfection
Abstract (Russian)
Рассматривается проблема интерпретации мессбауэровских спектров ионов 57Fe3+ в минералах хромшпинелида. Выполнены неэмпирические самосогласованные кластерные расчеты электронного строения ионов Fe3+, градиента электрического поля на ядрах ионов Fe3+ и параметров квадрупольного расщепления мессбауэровских спектров ионов Fe3+ в необращенной и частично обращенной шпинели состава (Mg1-xFex)(Al1-yFey)O4. Расчеты выполнены Χα-методом дискретного варьирования при моделировании локальных структурных изменений, связанных с вариациями геометрии ближайшего окружения иона Fe3+ при создании дефекта замещения Fe → AlAdditional details
Additional titles
- Original title (Russian)
- Моделирование параметров мессбауэровских спектров ионов Фе
Publishing Information
- Journal Title
- Izvestiya Akademii Nauk. Rossijskaya Akademiya Nauk. Seriya Fizicheskaya
- Journal Volume
- 69
- Journal Issue
- 10
- Journal Page Range
- p. 1422-1425
- ISSN
- 1026-3489
- CODEN
- IRAFEO
Conference
- Title
- 9. International conference Moessbauer spectroscopy and its applications
- Original Conference Title
- IX Mezhdunarodnaya konferentsiya Messbauehrovskaya spektroskopiya i ee primeneniya
- Dates
- 21-25 Jun 2004
- Place
- Ekaterinburg (Russian Federation)
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- Russian Federation
- INIS RN
- 38042891
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Resource subtype / Literary indicator
- Conference, Numerical Data
- Descriptors DEI
- ALUMINIUM OXIDES; COMPUTERIZED SIMULATION; DIAGRAMS; ELECTRONIC STRUCTURE; IRON ADDITIONS; MAGNESIUM OXIDES; MOESSBAUER EFFECT; QUADRUPOLE MOMENTS; SOLID SOLUTIONS; SPECTRA UNFOLDING; SPINELS; STRUCTURAL CHEMICAL ANALYSIS; THEORETICAL DATA; VARIATIONAL METHODS
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; ALLOYS; ALUMINIUM COMPOUNDS; CALCULATION METHODS; CHALCOGENIDES; DATA; DATA PROCESSING; DISPERSIONS; HOMOGENEOUS MIXTURES; INFORMATION; IRON ALLOYS; MAGNESIUM COMPOUNDS; MINERALS; MIXTURES; NUMERICAL DATA; OXIDE MINERALS; OXIDES; OXYGEN COMPOUNDS; PROCESSING; SIMULATION; SOLUTIONS; TRANSITION ELEMENT ALLOYS
Optional Information
- Notes
- 8 refs., 3 figs., 1 tab.