Publication: Migration, trapping and release of deuterium from tungsten in the presence of high density of defects: theory and experiment
Дата
2015
Авторы
Ogorodnikova, O. V.
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Аннотация
The most common experimental methods to study hydrogen (H) in a metal are nuclear reaction method (NRA) for depth profile measurements, thermal desorption spectroscopy (TDS) and permeation experiments. Rate equations are used to model experimental data. The diffusivity, solubility, reflection coefficient, surface barrier, binding energies of H with different types of defects and density of defects are input parameters for rate equation model. These parameters can be derived from the first-principle (DFT) calculations, effectivemedium theory (EMT), molecular dynamics (MD) and TRIM calculations. Incorporation of binding energies of deuterium (D) with a vacancy and a dislocation recently calculated by DFT [1,2] and penetration probability and ion range calculated by MD and TRIM [3] in the rate equation model allows us to validate different predictions against experimental data, for the first time. A comparison of the first-principle calculations and calculations by other theoretical models with experimental values can clarify the physics underling the hydrogenmetal interaction and can provide an answer on several important questions, namely, (i) which type of trap corresponds to certain D binding energy, (ii) which is a range of validity of MD and TRIM models and (iii) which process is rate-limited in respect to the D uptake and release in a material.
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Цитирование
Ogorodnikova O. V. Migration, trapping and release of deuterium from tungsten in the presence of high density of defects: theory and experiment [Text.] / Ogorodnikova O. V.// Взаимодействие ионов с поверхностью «ВИП – 2015»: труды XXII Международной конференции Том 3. - 2015. - С. 30-32