Non-adiabatic dynamics modeling framework for materials in extreme conditions
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Characterization of microstructure, chemistry and function of advanced energy materials remains a challenge for instrumentation science with tremendous opportunity for new discoveries. This active area of research is starting to make considerable strides with examples ranging from methodologies that employ bright X-rays, electron microscopy and optical spectroscopy. However, further development of instruments, capable of multimodal measurements, is necessary to fully reveal complex microstructure evolution in realistic environments and dynamical systems that are far from equilibrium. In this regard, laser-based instruments have a unique advantage as multiple measurement methodologies are easily combined into a single instrument using standard optics. A new pump-probe method that uses optically generated acoustic phonons is expanding standard optical characterization by providing depth resolved information. Here we report on a noteworthy extension of this pump-probe method to image grain microstructure in ceria. Rich information regarding the orientation of individual crystallites is obtained by monitoring acoustic phonon velocities and noting how the polarization of the probe beam influences the detected signal amplitude. When paired with other optical microscopies, this methodology will provide new perspectives for optical characterization of ceramic materials.
Organic electronics is a popular and rapidly growing field of research. The optical, electrical and mechanical properties of organic molecules and materials can be tailored using increasingly well controlled synthetic methods. The challenge and fascination with this field of research is derived from the fact that not only the chemical identity, but also the spatial arrangement of the molecules critically affects the performance of the material. Thus synthetic, fabrication, characterisation and computational scientists need to work closely to relate a materials performance in a device to the molecular details that cause and optimise that performance. For computational scientists in particular, the need to relate macroscopic device performance to details of molecular electronic structure brings challenges in methodology due to the need to bridge many orders of time and length scales. Furthermore, this article provides a survey of computational methods applied to multiple-length and time scale problems in organic electronic materials. Here we seek to highlight a few particular approaches that expand the simulation toolbox.
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A concept in accordance with which the formation of a hole in amorphous substance corresponds to delocalization of atom is developed. It is shown that the fractions of fluctuation volume calculated using the viscosity data and the dependence of the glass-transition temperature on the cooling rate of melt are identical at a conventional cooling rate of 3 K/min. The Bartenev equation is applied in the study of oxygen-free glasses.
This is report presents information concerning the w15_electrochem project.
This is the final report of the NEUP project “Radiation and Thermal Effects on Used Nuclear Fuel and Nuclear Waste Forms.” This project started on July 1, 2012 and was successfully completed on June 30, 2016. This report provides an overview of the main achievements, results and findings through the duration of the project. Additional details can be found in the main body of this report and in the individual Quarterly Reports and associated Deliverables of this project, which have been uploaded in PICS-NE. The objective of this research was to advance understanding and develop validated models on the effects of self-radiation from beta and alpha decay on the response of used nuclear fuel and nuclear waste forms during high-temperature interim storage and long-term permanent disposition. To achieve this objective, model used-fuel materials and model waste form materials were identified, fabricated, and studied.
The goal of the project was to develop a Laser Induced Breakdown Spectroscopy (LIBS) diagnostic that could be employed during the plasma exposure of targets in the PISCES-A linear plasma device to interrogate the surface as the plasma exposure progressed. The objectives of the measurements were twofold; first, to measure in real-time the composition of elements in the near surface ablated zone to enable a tool that could be used to validate material migration models of eroded material, and second, to measure the plasma fuel contained in the ablated surface to determine the static and dynamic inventory of gas in a target during the plasma exposure. The LIBS diagnostic was successfully deployed on PISCES-A and measured both elemental composition and gas accumulation in the near-surface ablated layer during plasma operations.
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