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• W4378840407 startingPage "154552" @default.
• W4378840407 abstract "TiD2 has important applications in nuclear materials, for example neutron generator. Therefore, it is of great importance to study the evolution of the defects in TiD2 during the service. In this work, first-principles calculations are performed to study the formation and migration behaviors of point defects in TiD2, as well as the phase stability of TiD2. The formation energies of Ti vacancy (VTi) and D vacancy (VD) in TiD2 are 2.34eV and 0.73eV, respectively. The migration barriers of VD are 0.80eV and 0.66eV for the migration path within ab plane and bc plane, respectively, which is much lower than the those of the interstitial D atoms. So, the predominant diffusion mechanism of a D atom in TiD2 is the vacancy hopping mechanism. Furthermore, we find that that VTi will trap interstitial D atoms and D vacancies. At last, the thermal stability of TiD2 is investigated and we find that interstitial D atoms and D vacancies are formed during the molecular dynamics simulations at 1200K. This work presents a microscopic picture for the formation and transformation of the point defects in TiD2." @default.
• W4378840407 created "2023-06-01" @default.
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• W4378840407 date "2023-09-01" @default.
• W4378840407 modified "2023-09-23" @default.
• W4378840407 title "The formation and migration of point defects and the thermodynamic behavior of TiD2 by first-principles calculations" @default.
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• W4378840407 doi "https://doi.org/10.1016/j.jnucmat.2023.154552" @default.
• W4378840407 hasPublicationYear "2023" @default.
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