Algorithms for three-dimensional chemical analysis via multi-energy synchrotron X-ray tomography

The conversion of X-ray tomography images into three-dimensional chemical composition requires accurate mass absorption values, high-quality images, and a robust fitting algorithm. The least-squares fits of the images to a three-dimensional chemical composition can proceed with several different options such as minimal vs. over-determined and/or constrained parameters. This project has investigated the impact of XAFS features and a limited CCD dynamic range. These simulated results are compared to a recent experimental project in which synchrotron X-ray tomography was used to image a polymer blend, and from those images, calculated three-dimensional chemical composition maps of the two-component flame retardant, a brominated phthalimide dimer, Saytex^™ BT-93 and a synergist, antimony(III) oxide (Sb₂O₃).     

Alloying and microstructure stability in the high-temperature Mo-Si-B system

Multi-phase alloys in the Mo-Si-B system are identified as high-temperature structural materials due to their high melting points (above 2000 °C) and excellent oxidation resistance attributed to the self-healing characteristics of borosilica layer up to 1400 °C. In the current study, the effect of alloying additions to achieve a reduced weight density has been examined in terms of changes in the microstructure and phase stability. The critical factor underlying the microstructural changes is related to the influence of the alloying additions on the stability of the high melting temperature ternary-based Mo₅SiB₂ (T₂) borosilicide phase.     

Three-dimensional interactive Molecular Dynamics program for the study of defect dynamics in crystals

The study of crystal defects and the complex processes underlying their formation and time evolution has motivated the development of the program ALINE for interactive molecular dynamics experiments. This program couples a molecular dynamics code to a Graphical User Interface and runs on a UNIX-X11 Window System platform with the MOTIF library, which is contained in many standard Linux releases. ALINE is written in C, thus giving the user the possibility to modify the source code, and, at the same time, provides an effective and user-friendly framework for numerical experiments, in which the main parameters can be interactively varied and the system visualized in various ways. We illustrate the main features of the program through some examples of detection and dynamical tracking of point-defects, linear defects, and planar defects, such as stacking faults in lattice-mismatched heterostructures.

Program summary

Title of program:ALINECatalogue identifier:ADYJ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYJ_v1_0Program obtainable from: CPC Program Library, Queen University of Belfast, N. IrelandComputer for which the program is designed and others on which it has been tested: Computers:DEC ALPHA 300, Intel i386 compatible computers, G4 Apple ComputersInstallations:Laboratory of Computational Engineering, Helsinki University of Technology, Helsinki, FinlandOperating systems under which the program has been tested:True64 UNIX, Linux-i386, Mac OS X 10.3 and 10.4Programming language used:Standard C and MOTIF librariesMemory required to execute with typical data:6 Mbytes but may be larger depending on the system sizeNo. of lines in distributed program, including test data, etc.:16 901No. of bytes in distributed program, including test data, etc.:449 559Distribution format:tar.gzNature of physical problem:Some phenomena involving defects take place inside three-dimensional crystals at times which can be hardly predicted. For this reason they are difficult to detect and track even within numerical experiments, especially when one is interested in studying their dynamical properties and time evolution. Furthermore, traditional simulation methods require the storage of a huge amount of data which in turn may imply a long work for their analysis.Method of solution:Simplifications of the simulation work described above strongly depend also on the computer performance. It has now become possible to realize some of such simplifications thanks to the real possibility of using interactive programs. The solution proposed here is based on the development of an interactive graphical simulation program both for avoiding large storage of data and the subsequent elaboration and analysis as well as for visualizing and tracking many phenomena inside three-dimensional samples. However, the full computational power of traditional simulation programs may not be available in general in programs with graphical user interfaces, due to their interactive nature. Nevertheless interactive programs can still be very useful for detecting processes difficult to visualize, restricting the range or making a fine tuning of the parameters, and tailoring the faster programs toward precise targets.Restrictions on the complexity of the problem:The restrictions on the applicability of the program are related to the computer resources available. The graphical interface and interactivity demand computational resources that depend on the particular numerical simulation to be performed. To preserve a balance between speed and resources, the choice of the number of atoms to be simulated is critical. With an average current computer, simulations of systems with more than 10⁵ atoms may not be easily feasible on an interactive scheme. Another restriction is related to the fact that the program was originally designed to simulate systems in the solid phase, so that problems in the simulation may occur if some particular physical quantities are computed beyond the melting point.Typical running time:It depends on the machine architecture, system size, and user needs.Unusual features of the program:In the program, besides the window in which the system is represented in real space, an additional graphical window presenting the real time distribution histogram for different physical variables (such as kinetic or potential energy) is included. Such tool is very interesting for making demonstrative numerical experiments for teaching purposes as well as for research, e.g., for detecting and tracking crystal defects. The program includes: an initial condition builder, an interactive display of the simulation, a set of tools which allow the user to filter through different physical quantities the information—either displayed in real time or printed in the output files—and to perform an efficient search of the interesting regions of parameter space.     

Kinetics of precipitation of U4O9 from hyperstoichiometric UO2+x

For safe and reliable operation of fission reactors in space, the phase diagrams and reaction kinetics of systems used as nuclear fuels, such as U-O, U-N, U-C, are required. Diffraction allows identification of phases and their weight fractions as a function of temperature in situ, with a time resolution of the order of minutes. In this paper, we will provide results from a neutron diffraction experiment studying the U-O system. Using the neutron diffractometer HIPPO, the decomposition of UO_2+x into UO₂ and U₄O₉ as a function of temperature was investigated in situ. From the diffraction data, the participating phases could be identified as UO_2+x, UO₂ and U₄O_8.94 and no stoichiometric U₄O₉ was found. Results of the experiment were used to improve existing thermodynamic models. The presented techniques (i.e., neutron diffraction and thermodynamic modeling) are also applicable to the other systems mentioned above.     

Microstructural and mechanical property changes with aging of Mo-41Re and Mo-47.5Re alloys

The changes in microstructure and mechanical properties of Mo-41Re and Mo-47.5Re alloys were investigated following 1100 h thermal aging at 1098, 1248 and 1398 K. The electrical resistivity, hardness and tensile properties of the alloys were measured both before and after aging, along with the alloy microstructures though investigation by optical and electron microscopy techniques. The Mo-41Re alloy retained a single-phase solid solution microstructure following 1100 h aging at all temperatures, exhibiting no signs of precipitation, despite measurable changes in resistivity and hardness in the 1098 K aged material. Annealing Mo-47.5Re for 1 h at 1773 K resulted in a two-phase αMo + σ structure, with subsequent aging at 1398 K producing a further precipitation of the σ phase along the grain boundaries. This resulted in increases in resistivity, hardness and tensile strength with a corresponding reduction in ductility. Aging Mo-47.5Re at 1098 and 1248 K led to the development of the χ phase along grain boundaries, resulting in decreased resistivity and increased hardness and tensile strength while showing no loss in ductility relative to the as-annealed material.     

Second-order nonlinear optical properties of cross-linked silica films prepared through sol-gel process

In this paper, second-order NLO chromophores containing two reactive sites have been synthesized and characterized by ¹H NMR, FTIR and elemental analysis. The transparent films have silica network of matrix and covalently bonded chromophore of NLO segment were then fabricated via sol-gel process. The SHG coefficients (d₃₃) of the poled films were calculated to be around 50 pm/V by in situ second harmonic generation (SHG) measurement. The thermal stability of the NLO coefficient was investigated by the depoling experiment and temporal decay test, showing that the cross-linked films had a good thermal stability up to 160 °C.     

Effect of Gd doping on magnetic, electric and dielectric properties of MgGdxFe2−xO4 ferrites processed by solid state reaction technique

MgGd_xFe_2−xO₄ (x = 0.0, 0.05, 0.1 and 0.15) ferrites, with improved dc resistivity, initial permeability, saturation magnetization, and extremely low relative loss factor, have been synthesized by solid state reaction technique. The microstructures, electric, dielectric and magnetic properties have been investigated by means of X-ray diffraction, Keithley 2611 system, impedance analyzer and VSM respectively. The addition of Gadolinium in Mg ferrite has been shown to play a crucial role in enhancing the electric, dielectric and magnetic properties. The dc resistivity is increased by two orders of magnitude as compared to Mg ferrite. Saturation magnetization has been increased by two times and remnant magnetization has been increased by more than three times due to the doping of Gd³⁺ ions in Mg ferrite. The relative loss factor was found to have very low values and is of the order of 10⁻⁴-10⁻⁵ in the frequency range 0.1-30 MHz. The variations of electric, dielectric and magnetic properties of the samples have been studied as a function of frequency and Gd³⁺ ions concentration measured at room temperature. High resistivity and improved magnetic properties can be correlated with better compositional stoichiometry and the replacement of Fe³⁺ ions by Gd³⁺ ions. The mechanisms responsible to these results have been discussed in this paper.     

Influence of chromium substitution on structural and magnetic properties of BaFe12O19 powder prepared by sol-gel auto combustion method

The nanocrystalline Cr³⁺ substituted barium hexaferrite having generic formula BaFe_12−xCr_xO₁₉ (where x = 0.00, 0.25, 0.50, 0.75, and 1.00) samples were synthesized by sol-gel auto-combustion technique. The precursors were prepared by using stoichiometric amounts of Ba²⁺, Fe³⁺ and Cr³⁺ nitrate solutions with citric acid as a chelating agent. The metal nitrate to citric acid ratio was taken as 1:2 while pH of the solution was kept at 8. The thermal decomposition of nitrate-citrate gels of as-prepared powder was investigated by TG/DTA. The as-prepared powder of BaFe_12−xCr_xO₁₉ was sintered at 900 °C for 8 h. The sintered powder was characterized by XRD, EDAX, SEM and VSM technique. The pure barium hexaferrite shows only single phase hexagonal structure, while for the samples at x = 0.25, 0.50, 0.75 and 1.00 shows α-Fe₂O₃ peaks with M-phase of barium hexaferrite. The lattice parameters (a and c) decreases with increase in chromium content x. The particle size obtained from XRD data is in the range of 30-40 nm which confirms the nanocrystalline nature of the samples. The magnetic properties were investigated by means of vibrating sample magnetometer (VSM) technique. The saturation magnetization (M_s), remanence magnetization (M_r), coercivity (H_c) and magneton number (n_B) decreases with increase in chromium content x.