Influence of Structure, Character of Chemical Bonding and Elastic Properties on the Radiation Stability of Silicates, Phosphates and Metal Oxides Deduced by Computer Simulations

• Дата: 2009
• Автори: Grechanovsky, A.E., Brik, A.B., Ponomarenko, O.M.
• Формат: Стаття
• Мова: English
• Опубліковано: Інститут геохімії, мінералогії та рудоутворення ім. М.П. Семененка НАН України 2009
• Назва видання: Мінералогічний журнал
• Теми: Мінералогія
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/30917
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: Influence of Structure, Character of Chemical Bonding and Elastic Properties on the Radiation Stability of Silicates, Phosphates and Metal Oxides Deduced by Computer Simulations / А.E. Grechanovsky, A.B. Brik, O.M. Ponomarenko // Мінералогічний журнал. — 2009. — Т. 31, № 4. — С. 30-37. — Бібліогр.: 20 назв. — англ.

The radiation stability of periclase MgO, rutile TiO2, zircon ZrSiO4, xenotime YPO4, quartz SiO2, cristobalite SiO2, gallium phosphate GaPO4 and fluorapatite Ca10(PO4)6F2 has been studied by computer simulations methods. The number of Frenkel pairs after propagation of the primary knock-оn atom of thorium with a kinetic energy of 10 keV has been characterized by molecular dynamics method. Calculation of chemical bonds covalency degree in studied minerals has been performed using the self-consistent SIESTA method, an implementation of the density functional theory. Calculation of the effective charge of oxygen atoms has been performed using ab initio Hartree-Fock method and B3LYP hybrid functional. It is established that the radiation stability of these minerals depends significantly on the structure topology (the connectivity index, the number of different polyhedra, connected in oxygen positions and the number of nonequivalent positions of oxygen atoms and cations in a structure). Besides, the radiation stability of silicates and metal oxides can be mainly characterized by the effective charge of oxygen atoms. It has been shown, that bulk modulus also influences on radiation stability of silicates with related structures.