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Properties of Self-di-Interstitials in Copper: Molecular Dynamics Study

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Abstract

The properties of self di-interstitials—clusters formed by two self-interstitial atoms—in fcc copper crystal have been studied by the molecular statics and molecular dynamics methods. The formation energy (5.26 eV) and binding energy (0.83 eV) of the most energetically favorable configuration of a di-interstitial have been determined. The temperature dependences of the di-interstitial diffusion characteristics (diffusivity, the tracer correlation factor, the mean distance traveled between changes in migration direction, the frequency of migration direction changes, etc.) have been calculated for the temperature range of 300–1000 K; the temperature dependence of the di-interstitial dissociation lifetime has been calculated for the temperature range of 900–1100 K. Analytical dependences describing the calculated data have been proposed. The activation energy of di-interstitials dissociation is determined: 0.88 eV. For typical values of radiation defect sink strengths in radiation resistant materials (1015–1016 m–2), temperature limits below which the overwhelming amount of di-interstitials are absorbed by the sinks before their dissociation are determined: 630–740 K.

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This work was supported by ongoing institutional funding. No additional grants to carry out or direct this particular research were obtained.

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  1. National Research Center Kurchatov Institute, 123182, Moscow, Russia

    D. N. Demidov & A. B. Sivak

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  1. D. N. Demidov
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Demidov, D.N., Sivak, A.B. Properties of Self-di-Interstitials in Copper: Molecular Dynamics Study. Phys. Atom. Nuclei 86 (Suppl 1), S91–S98 (2023). https://doi.org/10.1134/S106377882313001X

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