Phonon-mediated thermal transport: Confronting theory and microscopic simulation with experiment
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A defect disorder model has been developed to determine equilibrium off-stoichiometry and its spatial variations in UO{sub 2} crystals. The model gives the concentrations of atomic defects and electronic carriers as functions of oxygen partial pressure and temperature in the bulk and near crystal surfaces subject to an oxygen environment. Energetic parameters from published density functional theory calculations have been integrated into the defect disorder model for an accurate determination of the defect density and off-stoichiometry. The ionosorption theory has been used to couple the oxygen environment with the defect state in the crystal as we solved for the defect disorder near crystal surfaces. Contrary to the common belief that hyper-stoichiometry of UO{sub 2} is dominated by oxygen interstitials, the current model predicts that this regime is rather dominated by uranium vacancies. The model predictions also show that, in the presence of surfaces, the point defect concentrations vary by orders of magnitude in the subsurface region relative to the bulk region. Highlights: • Defect disorder in bulk UO2+x is modeled in terms of temperature and oxygen pressure. • The densities of atomic defects and electronic charge carriers are determined. • The model is extended to study the heterogeneity of defect density near crystal surfaces. • The surface effect is modeled using ionosorption theory. • The dominant defect type and off-stoichiometry profile near surface are found.
Highlights: • Revealed the dislocation structure below nanoindentations via ECCI and HR-EBSD. • Experimentally quantification of GND densities, with higher GND densities at lower depths. • Qualitative validation of the Nix-Gao model on the indentation size effect. - Abstract: During indentation testing of the low defect density crystalline materials, higher hardness values are found at lower indentation depths, which is referred to as an indentation size effect. The depth-dependence of hardness can be described by the Nix-Gao model, which is based on the concept of Geometrically Necessary Dislocations (GNDs). The underlying dislocation mechanism remains, however, unclear and requires independent measurement of GND density below the indentation. In the present work, the depth-dependency of the GND density is quantified underneath the Berkovich indentations in tungsten via high-resolution electron backscatter diffraction. There a higher GND density is found for lower indentation depths, resulting in a higher Taylor hardness for measured GND density.
Graphical abstract: - Abstract: Here we propose a carrier transport mechanism for low energy H{sup −} ions implanted InAs/GaAs quantum dot infrared photodetectors supportive of the experimental results obtained. Dark current density suppression of up to four orders was observed in the implanted quantum dot infrared photodetectors, which further demonstrates that they are effectively operational. We concentrated on determining how defect-related material and structural changes attributed to implantation helped in dark current density reduction for InAs/GaAs quantum dot infrared photodetectors. This is the first study to report the electrical carrier transport mechanism of H{sup −} ion-implanted InAs/GaAs quantum dot infrared photodetectors.
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