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MD Simulations of Collision Cascades in α-Ti. The Residual Number of Radiation Defects, Cascade Relaxation Time, and Displacement Cascade Region Morphology

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Abstract

Molecular dynamics (MD) simulations were applied to study primary damage formation in collision cascades initiated by the recoil of primary knock-on atoms (PKAs) with PKA energies \({{E}_{{{\text{PKA}}}}}\) = 5, 10, 15, 20, and 25 keV in α-Ti at temperature T = 100, 300, 600, and 900 K. A statistical sample of 24 collision cascades per set of parameters \(\left( {{{E}_{{{\text{PKA}}}}},~T} \right)\) was generated in order to assure statistical reliability of the obtained results. The size of the sampling set was justified posteriori using a simple procedure. The number of Frenkel pairs, \({{N}_{{{\text{FP}}}}}\), and cascade relaxation time were obtained as functions of \(\left( {{{E}_{{{\text{PKA}}}}},~T} \right)\). It was found that the average \(\left\langle {{{N}_{{{\text{FP}}}}}\left( {{{E}_{{{\text{PKA}}}}},~T} \right)} \right\rangle \) values fit into ≈0.3NRT if the threshold displacement energy is selected in the range of 28–40 eV depending on the irradiation temperature. At high PKA energies/low temperatures, collision cascades in α-Ti tend to break up into subcascades elongated along the trajectories of high-energy recoil atoms and their relaxation time does not depend on \({{E}_{{{\text{PKA}}}}}\). At low PKA energies/high temperatures, equiaxed collision cascades dominate and their relaxation time increases monotonically with increasing PKA energy \({{E}_{{{\text{PKA}}}}}\).

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ACKNOWLEDGMENTS

MD simulations were conducted using facilities of NRNU MEPhI high-performance computing center and computing resources of the federal collective usage center Complex for Simulation and Data Processing for Mega-science Facilities at NRC “Kurchatov Institute,” http://ckp.nrcki.ru/.

Funding

The work was supported in part by the Ministry of Science and Higher Education of the Russian Federation, grant no. 075-11-2021-085.

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Authors and Affiliations

  1. National Research Nuclear University MEPhI, 115409, Moscow, Russia

    R. E. Voskoboinikov

  2. National Research Center “Kurchatov Institute”, 123182, Moscow, Russia

    R. E. Voskoboinikov

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Correspondence to R. E. Voskoboinikov.

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Translated by A. Ivanov

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Voskoboinikov, R.E. MD Simulations of Collision Cascades in α-Ti. The Residual Number of Radiation Defects, Cascade Relaxation Time, and Displacement Cascade Region Morphology. Phys. Metals Metallogr. 124, 743–750 (2023). https://doi.org/10.1134/S0031918X2360121X

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