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Information × Registration Number 0213U003233, 0112U001940 , R & D reports Title Application of grid-technologies for research of radiation-stimulated processes, phase transformations and isomorphic substitutions in mineral structures in connection with solving of tasks of nano- and radiation mineralogy popup.stage_title Head Brik Aleksandr Borisovich, Registration Date 22-01-2013 Organization M.P. Semenenko Institute of Geochemistry, mineralogy and Ore Formation popup.description2 Research objects are destructions of zircon 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 amorphisation of zircon structure 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 study of influence of interatomic potentials type on kinetics of accumulation and annealing of defects formed up in zircon during motion of Th-recoil. It is found that for different potentials there is a considerable difference in relation to the amount of atoms Si and O displaced on distances 0,3 - 0,5 A at forming of cascade of the displaced atoms (CDA). The possible variants of localization of structural defects in CFAP (2,7 mas.% CO2, 3,3 mas.% F) were considered. The most possible distribution of structural defects (additional atoms Fdp, atoms Na (I), vacancies Ca (II), OH -groups and H2O molecules fixed in structure). Adaptation and introduction of the programs and calculable complexes are conducted to the calculations in the grid-infrastructure conditions for the simulation of mineral structures and influence of radiation on mineral structures. Software (DL_POLY, GULP, Quantum Espresso, Abinit) is set and debugged by use of corresponding compilers and additional utilities. The typical start scenarios in grid-infrastructure are created. The virtual organization (VO) "GEOPARD" is 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 WEB-site vo.igmof.org.ua has been worked out for functioning VO "GEOPARD". 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 Калініченко Олена Анатоліївна Мелащенко Андрій Олегович Скарлат Олена Сергіївна popup.nrat_date 2020-04-02 Close