DOAJ Open Access 2024

Atomistic modelling of tritium thermodynamics and kinetics in tungsten and its oxides

M. Christensen E. Wimmer M.R. Gilbert C. Geller B. Dron +1 lainnya

Abstrak

Atomistic simulations using ab initio density functional theory and machine-learned potentials have been employed to map the structural, thermodynamic, and kinetic properties of the T-WOx system (x = 0 to 3). The simulations reveal that the T permeability is low in WO2, intermediate in W, and relatively high in WO3. Diffusion of T is slowest in WO2. Vacancies and self-interstitials are strong traps for T. Oxygen vacancies in WO2 are very strong traps for a few T atoms, while vacancies in bulk W can trap up to ten T atoms. Segregation to WO2 surfaces is energetically favourable. However, segregation of T to WO3 surfaces is energetically unfavourable at high surface coverage.

Topik & Kata Kunci

Nuclear engineering. Atomic power

Penulis (6)

M. Christensen

E. Wimmer

M.R. Gilbert

C. Geller

B. Dron

D. Nguyen-Manh

Format Sitasi

APA MLA BibTeX

Christensen, M., Wimmer, E., Gilbert, M., Geller, C., Dron, B., Nguyen-Manh, D. (2024). Atomistic modelling of tritium thermodynamics and kinetics in tungsten and its oxides. https://doi.org/10.1016/j.nme.2024.101611

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Informasi Jurnal

Tahun Terbit: 2024
Sumber Database: DOAJ
DOI: 10.1016/j.nme.2024.101611
Akses: Open Access ✓