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Molecular dynamics simulation of radiation damage in glasses

Abstract : Molecular dynamics simulations of the ballistic effects arising from displacement cascades in glasses have been investigated in silica and in a SiO2-B2O3-Na2O glass. In both glasses the T-O-T′ angle (where T and T′ are network formers) diminishes, despite radiation causes opposite effects: while the ternary glass swells and silica becomes denser. We show that radiation-induced modifications of macroscopic glass properties result from structural change at medium/range, reflecting an increasing disorder and internal energy of the system. A local thermal quenching model is proposed to account for the effects of ballistic collisions. The core of a displacement cascade is heated by the passage of the projectile, then rapidly quenched, leading to a process that mimics a local thermal quenching. The observed changes in both the mechanical and structural properties of glasses eventually reach saturation at 2 1018 α/g as the accumulated energy increases. The passage of a single projectile is sufficient to reach the maximum degree of damage, confirming the hypothesis postulated in the swelling model proposed by J.A.C. Marples
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J.-M. Delaye, S. Peuget, G. Bureau, G. Calas. Molecular dynamics simulation of radiation damage in glasses. Journal of Non-Crystalline Solids, Elsevier, 2011, 357, pp.2763-2768. ⟨10.1016/j.jnoncrysol.2011.02.026⟩. ⟨hal-01054560⟩



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