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Information × Registration Number 0213U006836, 0113U003378 , R & D reports Title Application of grid technology for research of the radiation-enhanced processes, phase transformations and isomorphic substitutions in minerals in connection with the applied problems decision popup.stage_title Head Brik Aleksandr Borisovich, Registration Date 10-01-2014 Organization M.P. Semenenko Institute of Geochemistry, mineralogy and Ore Formation popup.description2 Research objects are destructions of zircon, zirconolite, monazite and pyrochlore structures in a result of autoradiations, and distribution of structural defects in carbonatefluorapatite (CFAP). The research aim was adaptation and introduction of the programs and calculable complexes to the calculations in the grid-infrastructure conditions for the decision of tasks of theoretical researches of amorphization of U-, Th- bearing minerals structures at autoradiation action in order to establish the influence of structural features, chemical bond types and isomorphism on radiation stability of minerals, and the distribution of structural defects in synthesized CFAP for the study of mechanisms of formation of structural defects in apatite structures. The results of simulations show that minerals with the ionic type of chemical bonding and coordination structure (pyrochlore) are characterized by high radiation stability, which decreasing with lowering of ionicity of chemical bonds in a row : zirconolite - monazite - zircon. The distribution of structural defects in the crystal lattice of carbonatefluorapatite (CFAP) and influence of forming of CO2--groups in a column (A-type of substitution) on the structure of carbonatehydroxyapatite (CHAP) have been investigated by computer modeling with GULP program using grid-techniques. Results of simulation of CFAP and CHAP structures with А-type of substitution have been shown considerable concordance of calculation results and experimental NMR and EPR data. For performing these tasks we have been used virtual organization (VO) "GEOPARD", which organized by V. M. Glusgkov's Institute of Cybernetics of NAS of Ukraine, by M.P.Semenenko's IGMOF of NAS of Ukraine and С. I. Subbotin's Institute of Geophysics of NAS of Ukraine for development of application of information technologies in the field of Earth sciences. The research results can be used on in geology, mineralogy, radiation mineralogy, material sciences for synthesis of synthetic analogues of apatite structures. MD-simulation, semiempiric atomic potentials, radiation damages, structural defects, zircon, apatite, GULP Product Description popup.authors Брик Олександр Борисович Гречанівський Олексій Євгенович Гречко Анастасія Валер'ївна Калініченко Олена Анатоліївна Мелащенко Андрій Олегович popup.nrat_date 2020-04-02 Close