Fluorescent color centers in diamond are invaluable room temperature quantum systems in fundamental scientific studies and vital for many emerging applications from inertial navigation to quantum sensing in biology. Yet, controlled production of specific color centers in synthetic diamond at scale remains challenging. Characteristics of silicon‐ and nickel‐based defects with strong fluorescence in the 700–950 nm spectral region formed in Si‐ and Ni‐doped diamond, created via high‐pressure high‐temperature synthesis in commercial quantities without irradiation, are reported. Using electron paramagnetic resonance spectroscopy and fluorescence spectroscopy, the presence of defects including the negatively charged silicon‐vacancy (SiV−), silicon‐boron (SiB) and positively charged substitutional nickel center (Nis+) in micrometer‐sized particles is identified and quantified. The color centers’ optical properties are investigated via time‐resolved and steady‐state fluorescence spectroscopy below 10 K and at room temperature. In ensemble measurements, the particles show no detectable signals from nitrogen‐vacancy (NV−) defects. The particles’ relative fluorescence brightness is quantified and compared to particles containing ≈1 ppm NV− centers. It is demonstrated that the Nis+ center fluorescence characteristics are preserved in 50 nm nanoparticles. The work paves the way for the use of fluorescent nanodiamonds in the first near‐infrared biological window between 700 nm and 950 nm in biomedical applications.
Previous studies in our laboratory have shown that individual nanoparticle chain aggregates (NCAs) exhibit unusual mechanical behaviour when under strain inside the transmission electron microscope. NCAs made of various materials (e.g. carbon, metal oxides and metals) were strained by as much as 100% under tension. The nanoparticles that compose the chains were 5-10 nm in diameter and the chains of the order of 1 µm in length. Such aggregates are of technological importance in the manufacture of nanocomposite materials (e.g. rubber), aggregate break-up (e.g. sampling diesel emissions) and chemical-mechanical planarization. The goal of this study was to simulate the mechanical behaviour of chain aggregates with morphological properties similar to those of technological interest. Molecular dynamics (MD) and energy minimization computer simulations are employed to investigate, at the atomic scale, the behaviour of short nanoparticle aggregates under strain and to obtain quantitative information on the forces involved in aggregate straining and fracturing. The interaction potential used is that of copper obtained with the embedded atom method (EAM). Two seven-nanoparticle aggregates are studied, one linear and the other kinked. The seven nanoparticles in both aggregates are single crystals and about 2.5 nm in diameter each. The aggregates are strained along their longest dimension, to the breaking point, at strain rates spanning from 2.5 × 10(7) to 8.0 × 10(8) s(-1) (MD simulations). The linear aggregate yield strain is about 0.1. The kinked aggregate elastic limit is also about 0.1, but only one-third of the stress develops along the straining direction compared to the linear aggregate. The kinked aggregate breaks at a strain of about 0.5, five times higher than the breaking strain of the linear aggregate. The ability of the kinked aggregate to straighten through combined nanoparticle interface sliding and rotation accounts for the extra strain accommodation. Simulation strain rates are orders of magnitude higher than the experimental ones. However, aggregate behaviour is independent of strain rates over the range studied here. The MD and energy minimization straining gave very similar results. In the elastic regime, the 1/S(11) modulus for the seven-nanoparticle kinked aggregate is about one-fifth of the bulk value. This is due to a combined effect of the small primary particle diameter and the aggregate kinked structure. If this softening behaviour also occurs for nanoparticle aggregates of other materials (e.g. carbon, silica), nanoparticle aggregates, in some cases, may be strained along with the nanocomposite they reinforce.
Previous studies in our laboratory have shown that individual nanoparticle chain aggregates (NCA) exhibit remarkable mechanical behavior when under strain inside the transmission electron microscope. NCA made of various materials (e.g. carbon, metal oxides, metals, etc.) were strained by as much as 100% when tension was applied to them. After breaking, the NCA rapidly contracted to form more compact structures. In this study, molecular dynamics (MD) computer simulations are employed to investigate, at the atomic scale, the behavior of short nanoparticle chains under strain and to obtain quantitative information of the forces involved in chain straining and fracturing. The interaction potential used is that of copper obtained with the embedded atom method (EAM). Although the methodology is generally applicable, copper was selected as a test material because reliable interatomic potentials are available. Seven single- crystal nanoparticles, each 2.452 nm in diameter, are placed in contact in two chain configurations, linear and kinked. The structures are initially relaxed adiabatically with MD steps for 225 ps, at a starting temperature of 300 K. The bonding energy between any two nanoparticles in contact ranges from about 20 eV to 30 eV at 0 K. The two relaxed chain configurations are strained along their longest dimension, to the breaking point, at strain rates spanning from 0.3 m/s to 10 m/s. We identify mechanisms of stress accommodation that lead to plastic deformation and eventually fracture for both chain configurations, linear and kinked, and we construct the corresponding stress-strain curves. The two chain configurations exhibit different mechanical behavior. Applications of our experimental and simulation studies on NCA are to the behavior of nanocomposite materials, including carbon black reinforced rubber, sampling of aggregates by high speed impactors and the formation of flexible coatings of nanoparticles.
Nanoparticle chain aggregates (NCA) serve as reinforcing fillers that are combined with molecular polymers to produce nano-composite materials, e.g. carbon black in rubber. The reinforcing mechanism due to the incorporation of nanoparticle aggregates is not well understood. Molecular dynamics (MD) computer simulations are employed to investigate the behavior of nanoparticle chain aggregates under strain. The interaction potential used is that of Cu obtained with the embedded atom method (EAM). Three single-crystal Cu nanoparticles are placed in contact in two different configurations (linear and kinked) and the structures are initially relaxed with MD steps for 300 ps. We observe plastic deformation during the sintering process for very small particles (∼2.5 nm in diameter) at temperatures as low as 300 K. The relaxed configurations are then strained to the breaking point at strain rates in the order of 1 m/s. We identify mechanisms of strain accommodation that lead to nanoparticle plastic deformation and eventually fracture. The linear and the kinked configurations break at strains of 0.263 and 0.344 respectively, while the maximum stress is close to 4 GPa (strain rate: 0.625 m/s). Both structures fail at the low-angle grain boundaries developed during the sintering process, while the higher strain for fracture for the kinked configuration is associated with interface sliding not observed in the linear case.
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