Daniel Schwen

Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.

A usual way to estimate the amount of gas in a bubble inside a metal is to assume thermodynamic equilibrium, i.e., the gas pressure P equals the capillarity force 2γ/R, with γ the surface energy of the host material and R the bubble radius; under this condition there is no driving force for vacancies to be emitted or absorbed by the bubble. In contrast to the common assumption that pressure inside a gas or fluid bubble is constant, we show that at the nanoscale this picture is no longer valid. P and density can no longer be defined as global quantities determined by an equation of state (EOS), but they become functions of position because the bubble develops a core-shell structure. We focus on He in Fe and solve the problem using both continuum mechanics and empirical potentials to find a quantitative measure of this effect. We point to the need of redefining an EOS for nanoscale gas bubbles in metals, which can be obtained via an average pressure inside the bubble. The resulting EOS, which is now size dependent, gives pressures that differ by a factor of two or more from the original EOS for bubble diameters of 1 nm and below.

The formation of surface hillocks in diamond-like carbon is studied experimentally and by means of large-scale molecular dynamics simulations with 5 × 106 atoms combined with a thermal spike model. The irradiation experiments with swift heavy ions cover a large electronic stopping range between ∼12 and 72 keV/nm. Both experiments and simulations show that beyond a stopping power threshold, the hillock height increases linearly with the electronic stopping, and agree extremely well assuming an efficiency of approximately 20% in the transfer of electronic energy to the lattice. The simulations also show a transition of sp3 to sp2 bonding along the tracks with the hillocks containing almost no sp3 contribution.

Vertical p-type Si nanowires (NWs) "in-situ" doped during growth or "ex-situ" by B ion implantation are investigated regarding their acceptor activation. Due to the much higher surface to volume ratio of the NW in comparison to bulk material the surface effect plays an important role in determining the doping behaviour. Dopant segregation and fixed positive charges at the Si/SiO2 interface result in an acceptor deactivation. The B concentration introduced into the NW has to balance the deactivation effects in order to reach the intended electrical parameters. Scanning spreading resistance microscopy is used for the electrical characterization of the NWs. This analysis method provides images of the local resistivity of NW cross sections. Resistivity data are converted into acceptor concentration values by calibration. The study demonstrates that scanning spreading resistance microscopy is a suitable analysis method capable to spatially and electrically resolve Si NWs in the nanometer-scale. The NW resistivity is found to be size dependent and shows a significant increase as the NW is below 25 nm in diameter. The obtained data can be explained by a core-shell model with a highly conductive NW core and low conductive shell.

Nanostructures of zinc sulfide (ZnS), a II-VI compound semiconductor with a direct band gap of 3.66eV in the cubic phase and 3.74eV in the wurtzite phase, show interesting optical properties, making it a promising candidate for optoelectronic devices. Single-crystalline nanobelts and nanowires were synthesized in a computer-controlled process according to the vapor-liquid-solid-mechanism. We investigated the morphology, structure, and composition by scanning electron microscopy, transmission electron microscopy, and x-ray diffraction. The optical properties were studied by low-temperature photoluminescence (PL) and cathodoluminescence. The synthesized ZnS nanowires were implanted with nitrogen and boron as potential donor and acceptor, respectively. The implanted nanowires were investigated directly after ion implantation and showed a high quantity of defects resulting in nonluminescent material. Annealing procedures recovered the crystal structure and the luminescence, and we found emerging and varying PL lines indicating the activation of the implanted impurities.

Zinc oxide (ZnO) nanobelts synthesized by thermal evaporation have been ion implanted with 30 keV Mn+ ions. Both transmission electron microscopy and photoluminescence investigations show highly defective material directly after the implantation process. Upon annealing to 800 °C, the implanted Mn remains in the ZnO nanobelts and the matrix recovers both in structure and luminescence. The produced high-quality ZnO:Mn nanobelts are potentially useful for spintronics.