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PERIODICALS

• Геохімія та рудоутворення
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HORIZON EUROPE

Laboratory of computer modeling and X-ray diffraction of amorphized mineral nanostructures

Department of Physics of Mineral Structures and Biomineralogy

Responsible persons:

Grechanivskyi Oleksiy Evgenovych, phone: +38(044)424-31-60, grechanosky@igmof.gov.ua, grechanovsky@gmail.com

Kalinichenko Olena Anatoliivna, phone: +38(044)424-31-60,  kalinichenko@igmof.gov.ua

 

• Study of autoradiation processes in the structure of U- and Th-containing minerals by MD modeling.
• Modeling of structural defects and their influence on the properties of minerals.
• Study of solid solutions by methods of thermodynamic modeling.
• Analysis of X-ray diffraction features on amorphized mineral nanoparticles.
• Study of the distribution and structural environment of structural defects in cationic and anionic positions in apatite structures by computer modeling using semiempirical interatomic potentials.

Computer programs used:

DL_POLY. The software complex performs modeling by the method of molecular dynamics. It makes it possible to solve the problems of radiation mineralogy (study of structures damage under the influence of alpha decay, movement of recoil nuclei in the structure of minerals); study of diffusion processes in minerals; study of formation and migration of point defects in them. The results of computer modeling obtained with the help of this program make it possible to analyze the features of X-ray diffraction and diffractograms from amorphized nano-sized formations in minerals.

GULP. The software complex performs static calculations of periodic structures (including solids and surfaces). The software complex makes it possible to calculate structural parameters, thermodynamic characteristics, elasticity constants, dielectric constants, as well as to optimize model parameters.

QuantumEspresso. The software complex performs quantum-chemical calculations from first principles. It makes it possible to study the chemical bond in minerals, phase transitions and calculate thermodynamic characteristics, elasticity constants.

Within the framework of the laboratory, it is possible to carry out calculations in the у GRID environment, which is a collection of several tens of computing clusters. For access to GRID, the virtual organization of  VО «GEOPARD», created by the V.M. Hlushkov Institute of Cybernetics of National Academy of Sciences of Ukraine, the M.P. Semenenko Institute of Geochemistry, Mineralogy and Ore Formation of the National Academy of Sciences of Ukraine and the S.I. Subbotina Institute of Geophysics of the National Academy of Sciences of Ukraine for the development of the use of information technologies, in particular grid technologies, in the field of Earth sciences.