Radiation resistance of the xenotime YPO4 from the computer simulation data

Autor:	V. S. Urusov, Nikolay N. Eremin, A. E. Grechanovsky
Rok vydání:	2012
Předmět:	Annihilation Chemistry Annealing (metallurgy) Thorium chemistry.chemical_element Condensed Matter Physics Condensed Matter::Materials Science Molecular dynamics Cascade Vacancy defect Atom Materials Chemistry Ceramics and Composites Atomic physics Radiation resistance
Zdroj:	Glass Physics and Chemistry. 38:55-62
ISSN:	1608-313X 1087-6596
DOI:	10.1134/s1087659612010178
Popis:	The radiation resistance of the mineral xenotime YPO4 has been investigated using computer simulation methods. The optimal criteria for the appropriate choice of the parameters of the interatomic potentials used for the simulation of α-decay in minerals have been proposed. The formation of a cascade of displaced atoms in the structure of xenotime after the passage of a primarily knocked thorium atom with an energy of 20 keV has been studied using the molecular dynamics method. The specific features of the formation and annealing of individual defects in the structure of xenotime have been considered using the Mott-Littleton method. The dependences of the energy of formation of Frenkel pairs and the probability of their annihilation during the annealing of a cascade of atomic displacements on the distance between the vacancy and the interstitial site have been analyzed within the framework of the supercell approximation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e399685a0e5b942b047cf68511710175 https://doi.org/10.1134/s1087659612010178 Zobrazit plný text záznamu Full text from SpringerLink