Alessandro Mirone

We describe an ultra-compact setup for in situ X-ray diffraction on the inelastic X-ray scattering beamline ID20 at the European Synchrotron Radiation Facility. The main motivation for the design and construction of this setup is the increasing demand for on-the-fly sample characterization, as well as ease of navigation through a sample's phase diagram, for example subjected to high-pressure and/or high-temperature conditions. We provide technical details and demonstrate the performance of the setup.

The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high-energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients (e.g.Brillouin spectroscopy, inelastic X-ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Using high-energy photons extends the applicability of the TDS-based approach to organic compounds which would suffer from radiation damage at lower photon energies.

This paper describes a new efficient conjugate subgradient algorithm which minimizes a convex function containing a least squares fidelity term and an absolute value regularization term. This method is successfully applied to the inversion of ill-conditioned linear problems, in particular for computed tomography with the dictionary learning method. A comparison with other state-of-art methods shows a significant reduction of the number of iterations, which makes this algorithm appealing for practical use.

We present a method for the precise determination of the full elasticity tensor from a single crystal diffraction experiment using monochromatic x rays. For the two benchmark systems calcite and magnesium oxide, we show that the measurement of thermal diffuse scattering in the proximity of Bragg reflections provides accurate values of the complete set of elastic constants. This approach allows for a reliable and model-free determination of the elastic properties and can be performed together with crystal structure investigation in the same experiment.

A new method to reconstruct data acquired in a local tomography setup is proposed. This method uses an initial reconstruction and refines it by correcting the low-frequency artifacts, known as the cupping effect. A basis of Gaussian functions is used to correct the initial reconstruction. The coefficients of this basis are found by optimizing iteratively a fidelity term under the constraint of a known sub-region. Using a coarse basis reduces the degrees of freedom of the problem while actually correcting the cupping effect. Simulations show that the known region constraint yields an unbiased reconstruction, in accordance with uniqueness theorems stated in local tomography.

We present a method for the precise determination of the full elasticity tensor from a single crystal diffraction experiment using monochromatic X-rays. For the two benchmark systems calcite and magnesium oxide we show that the measurement of thermal diffuse scattering in the proximity of Bragg reflections provides accurate values of the complete set of elastic constants. This approach allows for a reliable and model free determination of the elastic properties and can be performed together with crystal structure investigation in the same experiment.

We propose a new method to reconstruct data acquired in a local tomography setup. This method uses an initial reconstruction and refines it by correcting the low frequency artifacts known as the cupping effect. A basis of Gaussian functions is used to correct the initial reconstruction. The coefficients of this basis are iteratively optimized under the constraint of a known subregion. Using a coarse basis reduces the degrees of freedom of the problem while actually correcting the cupping effect. Simulations show that the known region constraint yields an unbiased reconstruction, in accordance to uniqueness theorems stated in local tomography.

Ring artifacts are a very common problem in tomographic reconstruction, and numerous methods exist to either pre-process the sinogram or correct the reconstructed slice. A novel approach to perform the correction as part of the reconstruction process is presented. It is shown that for iterative techniques, which amount to optimizing an objective function, the ring artifacts correction can be easily integrated in the formalism, enabling simultaneous slice reconstruction and ring artifacts correction. This method is tested and compared with mainstream correction techniques for both simulated and experimental data. Results show that the correction is efficient, especially for undersampled datasets. This technique is included in thePyHST2code which is used at the European Synchrotron Radiation Facility for tomographic reconstruction.