How the hydrogen bond in NH4_4F is revealed with Compton scattering

In order to probe electron wave functions involved in the bonding of NH$_4$F, we have performed Compton scattering experiments in an oriented single crystal and in a powder. Ab initio calculations of the Compton profiles for NH$_4$F and NH$_4$Cl are used to enlighten the nature of the bonds in the NH$_4$F crystal. As a consequence, we are able to show significant charge transfer in the ammonium ion which is not observable using other methods. Our study provides a compelling proof for hydrogen bond formation in NH$_4$F.Comment: 4 pages, 5 figures, accepted for publication as a Regular Article in Physical Review

Study of the stress intensity factors in the bulk of the material with synchrotron diffraction

Artículo de Proceedings de Congreso Internacional Fatigue2017In this work we present the results of a hybrid experimental and analytical approach for estimating the stress intensity factor. It uses the elastic strains within the bulk obtained by synchrotron X-ray diffraction data. The stress intensity factor is calculated using a multi-point overdeterministic method where the number of experimental data points is higher than the number of unknowns describing the elastic field surrounding the crack-tip. The tool is tested on X-ray strain measurements collected on a bainitic steel. In contrast to surface techniques the approach provides insights into the crack tip mechanics deep within the sample.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech. The authors are grateful to the ESRF for ID15 beamtime awarded under MA-1483. Financial support of Universidad de Malaga through Plan Propio, Junta de Andalucía through Proyectos de Excelencia grant reference TEP-3244, Campus de Excelencia Internacional del Mar (CEIMAR) and Ministerio de Economia y Competitividad through grant reference MAT2016-76951-C2-2-P is also acknowledged. PJW acknowledges an ERC advanced grant

2D mapping of plane stress crack-tip fields following an overload

The evolution of crack-tip strain fields in a thin (plane stress) compact tension sample following an overload (OL) event has been studied using two different experimental techniques. Surface behaviour has been characterised by Digital Image Correlation (DIC), while the bulk behaviour has been characterised by means of synchrotron X-ray diffraction (XRD). The combination of both surface and bulk information allowed us to visualise the through-thickness evolution of the strain fields before the OL event, during the overload event, just after OL and at various stages after it. Unlike previous work, complete 2D maps of strains around the crack-tip were acquired at 60m spatial resolution by XRD. The DIC shows less crack opening after overload and the XRD a lower crack-tip peak stress after OL until the crack has grown past the compressive crack-tip residual stress introduced by the overload after which the behaviour returned to that for the baseline fatigue response. While the peak crack-tip stress is supressed by the compressive residual stress, the crack-tip stress field changes over each cycle are nevertheless the same for all Kmax cycles except at OL

Study of overload effects in bainitic steel by synchrotron X-ray diffraction

This work presents an in-situ characterisation of crack-tip strain fields following an overload bymeans of synchrotron X-ray diffraction. The study is made on very fine grained bainitic steel, thus allowing avery high resolution so that small changes occurring around the crack-tip were captured along the crack plane atthe mid-thickness of the specimen. We have followed the crack as it grew through the overload location. Oncethe crack-tip has progressed past the overload event there is strong evidence that the crack faces contact in theregion of the overload event (though not in the immediate vicinity of the current locations of the crack tip) atKmin even when the crack has travelled 1mm beyond the overload location. It was also found that at Kmax thepeak tensile strain ahead of the crack-tip decreases soon after the overload is applied and then graduallyrecovers as the crack grows past the compressive region created by the overload

K -shell diagram and hypersatellite spectra of 4d transition elements

The K-shell diagram (K alpha(1,2) and K beta(1,3)) and hypersatellite (HS) (K-h alpha(1,2)) spectra of Y, Zr, Mo, and Pd have been measured with high energy-resolution using photoexcitation by 90 keV synchrotron radiation. Comparison of the measured and ab initio calculated HS spectra demonstrates the importance of quantum electrodynamical (QED) effects for the HS spectra. Phenomenological fits of the measured spectra by Voigt functions yield accurate values for the shift of the HS from the diagram lines, the splitting of the HS lines, and their intensity ratio. Good agreement with theory was found for all quantities except for the intensity ratio, which is dominated by the intermediacy of the coupling of the angular momenta. The observed deviations imply that our current understanding of the variation of the coupling scheme from LS to jj across the periodic table may require some revision.The K-shell diagram (K alpha(1,2) and K beta(1,3)) and hypersatellite (HS) (K-h alpha(1,2)) spectra of Y, Zr, Mo, and Pd have been measured with high energy-resolution using photoexcitation by 90 keV synchrotron radiation. Comparison of the measured and ab initio calculated HS spectra demonstrates the importance of quantum electrodynamical (QED) effects for the HS spectra. Phenomenological fits of the measured spectra by Voigt functions yield accurate values for the shift of the HS from the diagram lines, the splitting of the HS lines, and their intensity ratio. Good agreement with theory was found for all quantities except for the intensity ratio, which is dominated by the intermediacy of the coupling of the angular momenta. The observed deviations imply that our current understanding of the variation of the coupling scheme from LS to jj across the periodic table may require some revision.The K-shell diagram (K alpha(1,2) and K beta(1,3)) and hypersatellite (HS) (K-h alpha(1,2)) spectra of Y, Zr, Mo, and Pd have been measured with high energy-resolution using photoexcitation by 90 keV synchrotron radiation. Comparison of the measured and ab initio calculated HS spectra demonstrates the importance of quantum electrodynamical (QED) effects for the HS spectra. Phenomenological fits of the measured spectra by Voigt functions yield accurate values for the shift of the HS from the diagram lines, the splitting of the HS lines, and their intensity ratio. Good agreement with theory was found for all quantities except for the intensity ratio, which is dominated by the intermediacy of the coupling of the angular momenta. The observed deviations imply that our current understanding of the variation of the coupling scheme from LS to jj across the periodic table may require some revision.Peer reviewe

Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering

A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number of electrons $n_e$ involved in hydrogen bonding at varying thermodynamic conditions can be directly obtained from Compton profile differences. Then, we use first-principles simulations to provide a connection between $n_e$ and the number of hydrogen bonds $n_{HB}$. Our study shows that over the broad range studied the relationship between $n_e$ and $n_{HB}$ is linear, allowing for a direct experimental measure of bonding and coordination in water. In particular, the transition to supercritical state is characterized by a sharp increase in the number of water monomers, but also displays a significant number of residual dimers and trimers.Comment: 14 pages, 5 figures, 1 tabl

Compton double-to-single ionization ratio of helium at 57 keV

We have measured the Compton double-to-single ionization ratio of helium using an ion time-of-flight spectrometer along with monochromatized synchrotron radiation of 57 keV. This photon energy is high and probes the Compton ionization alone, since the photoionization makes only a negligible contribution to the total cross section. Comparing our result, which is (1.25±0.3)%, with theoretical calculations and measurements at lower energies shows that this energy is most likely still not high enough to confirm the value of the asymptotic high-energy limit experimentally