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Self-Assembling of the Metastable Globular Defects in Superheated Fluorite-Like Crystals
Abstract Molecular dynamics simulation of relaxation processes in metastable stoichiometric crystals with fluorite structure based on a partly-ionic model after a thermal shock was carried out. Simulation was pointed on the study to the evolution of the defects concentration in (a short overheating period, which started at the temperature well above the melting temperature) followed by a fast quenching. A short period of overheating was initiated to completely destroy the less stable anionic sublattice. To avoid melting of the cationic sublattice this period was limited to a few picoseconds. During the whole simulation, we monitored the number and type of defects forming in the cell. This way of the metastability simulation requires a very large MD cell. After the thermal shock and a sudden (or step by step) temperature drop, the defects interaction under conditions when the thermal motion is restricted, leads to self-assembling of the long-living metastable globular clusters, containing 12 or 13 interstitial anions and eight lattice vacancies, forming a cuboctahedral structures. These clusters are alike those known in hyper-stoichiometric fluorite crystals, but have been never observed at stoichiometric conditions yet.
Self-Assembling of the Metastable Globular Defects in Superheated Fluorite-Like Crystals
Abstract Molecular dynamics simulation of relaxation processes in metastable stoichiometric crystals with fluorite structure based on a partly-ionic model after a thermal shock was carried out. Simulation was pointed on the study to the evolution of the defects concentration in (a short overheating period, which started at the temperature well above the melting temperature) followed by a fast quenching. A short period of overheating was initiated to completely destroy the less stable anionic sublattice. To avoid melting of the cationic sublattice this period was limited to a few picoseconds. During the whole simulation, we monitored the number and type of defects forming in the cell. This way of the metastability simulation requires a very large MD cell. After the thermal shock and a sudden (or step by step) temperature drop, the defects interaction under conditions when the thermal motion is restricted, leads to self-assembling of the long-living metastable globular clusters, containing 12 or 13 interstitial anions and eight lattice vacancies, forming a cuboctahedral structures. These clusters are alike those known in hyper-stoichiometric fluorite crystals, but have been never observed at stoichiometric conditions yet.
Self-Assembling of the Metastable Globular Defects in Superheated Fluorite-Like Crystals
Yakub, L. N. (author) / Yakub, E. S. (author)
2010-01-01
8 pages
Article/Chapter (Book)
Electronic Resource
English
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