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Radiation resistance of the xenotime YPO4 from the computer simulation data

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Abstract

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.

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Authors and Affiliations

  1. Faculty of Geology, Moscow State University, Moscow, 119992, Russia

    V. S. Urusov & N. N. Eremin

  2. Semenenko Institute of Geochemistry, Mineralogy, and Ore Formation, National Academy of Science of Ukraine, pr. Palladina 34, Kiev, 03680, Ukraine

    A. E. Grechanovsky

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  1. V. S. Urusov
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  2. A. E. Grechanovsky
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  3. N. N. Eremin
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Correspondence to V. S. Urusov.

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Original Russian Text © V.S. Urusov, A.E. Grechanovsky, N.N. Eremin, 2012, published in Fizika i Khimiya Stekla.

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Urusov, V.S., Grechanovsky, A.E. & Eremin, N.N. Radiation resistance of the xenotime YPO4 from the computer simulation data. Glass Phys Chem 38, 55–62 (2012). https://doi.org/10.1134/S1087659612010178

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