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To advance the development of materials through data-driven scientific methods, appropriate methods for building machine learning (ML)-ready feature tables from measured and computed data must be established. In materials development, X-ray diffraction (XRD) is an effective technique for analysing crystal structures and other microstructural features that have information that can explain material properties. Therefore, the fully automated extraction of peak features from XRD data without the bias of an analyst is a significant challenge. This study aimed to establish an efficient and robust approach for constructing peak feature tables that follow ML standards (ML-ready) from XRD data. We challenge peak feature extraction in the situation where only the peak function profile is known a priori, without knowledge of the measurement material or crystal structure factor. We utilized Bayesian estimation to extract peak features from XRD data and subsequently performed Bayesian regression analysis with feature selection to predict the material property. The proposed method focused only on the tops of peaks within localized regions of interest (ROIs) and extracted peak features quickly and accurately. This process facilitated the rapid extracting of major peak features from the XRD data and the construction of an ML-ready feature table. We then applied Bayesian linear regression to the maximum energy product [Formula: see text], using the extracted peak features as the explanatory variable. The outcomes yielded reasonable and robust regression results. Thus, the findings of this study indicated that 004 peak height and area were important features for predicting [Formula: see text].

Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed when the crystalline sample was irradiated with electromagnetic waves such as X-rays. Conventional analysis necessitates experienced and knowledgeable researchers to shorten the list from many candidate crystalline phase structures. However, the Conventional diffraction pattern analysis is highly analyst-dependent and not objective. Additionally, there is no established method for discussing the confidence intervals of the analysis results. Thus, this study aimed to establish a method for automatically inferring crystalline phase structures from diffraction patterns using Bayesian inference. Our method successfully identified true crystalline phase structures with a high probability from 50 candidate crystalline phase structures. Further, the mixing ratios of selected crystalline phase structures were estimated with a high degree of accuracy. This study provided reasonable results for well-crystallized samples that clearly identified the crystalline phase structures.

Rietveld analysis necessitates the manual trial-and-error refinement of various parameters. To reduce human costs and resources, we have developed a robotic process automation (RPA) system for the Rietveld analysis program RIETAN-FP. By executing our proposed RPA programs, the background parameters of intensities can be determined, and black-box optimizations used to automatically search for peak profile parameters with a small $${R_{{\rm{wp}}}}$$ value. Additionally, we evaluated the programs for analyzing X-ray powder diffraction patterns of anatase TiO2, Ca5(PO4)3F, and BaSO4. Consequently, it was verified that RPA can be utilized to automate Rietveld analysis in simple cases. This indicates that RPA can be used for conducting black-box optimizations for graphical user interface (GUI) applications in materials science.

The crystal structure of the cubic double-perovskite Sr2Cr0.84Ni0.09Os1.07O6, grown at high pressure, was solved using intensity data measured at 113 K. The Os site was modelled with a partial Ni occupancy, and the Cr site was modelled with both Os and Ni partial occupancy. The refined structure shows that this cubic form is stable at 113 K.

RhPb2 (rhodium dilead) is a superconductor crystallizing in the CuAl2 structure type (space group I4/mcm). The Rh and Pb atoms are located at the 4a (site symmetry 422) and 8h (m.2m) sites, respectively. The crystal structure is composed of [RhPb8] antiprisms, which share their square faces along the c axis and the edges in the direction perpendicular to the c axis. We have succeeded in growing single crystals of RhPb2 and have re-determined the crystal structure on basis of single-crystal X-ray diffraction data. In comparison with the previous structure studies using powder X-ray diffraction data [Wallbaum (1943). Z. Metallkd. 35, 218–221; Havinga et al. (1972). J. Less-Common Met. 27, 169–186], the current structure analysis of RhPb2 leads to more precise unit-cell parameters and fractional coordinates, together with anisotropic displacement parameters for the two atoms. In addition and likewise different from the previous studies, we have found a slight deficiency of Rh in RhPb2, leading to a refined formula of Rh0.950 (9)Pb2.

Acenes are a promising class of organic materials with distinctive electronic and optical properties. Here decaazapentacene and octaazatetracenes are prepared and their self-assembly behaviour at different oxidation states is analysed.

The intermetallic compound Ni3Sn has potential for application in hydrogen production as a catalyst. Herein, we synthesized Ni3Sn nanoparticles through a thermal plasma process. We characterized the nanoparticles by synchrotron radiation X-ray diffraction and transmission electron microscopy analyses, and analyzed their catalytic properties for methanol decomposition in a temperature range of 513 to 793 K. The Ni3Sn nanoparticles showed a higher selectivity to H2 and CO than pure Ni nanoparticles, but a relatively lower catalytic activity for methanol decomposition compared to pure Ni nanoparticles. Density functional theory calculations revealed that the activation energy barrier for CO dissociation on Ni3Sn (001) was 396 kJ/mol, which was higher than that for Ni (111). Moreover, the activation energy barrier for OH formation on Ni3Sn (001) was 229 kJ/mol, which was significantly higher than that for Ni (111). This supported the experimental results and confirmed that the Ni3Sn catalyst suppresses the formation of carbon and H2O, compared to Ni catalyst.

Molecules that can switch between multiple stable states in response to stimuli are promising for many applications, but are challenging to construct. Here, the authors design a resorcinarene switching manifold with multiple oxidation states and coupled charge-transfer states, which can access up to five distinct switch-states with unique optical outputs.

A new germanate garnet compound, Ce2CaMg2Ge3O12, was synthesized via flux crystal growth. Truncated spherical, reddish-orange single crystals with a typical size of 0.1–0.3 mm were grown out of a BaCl2-CaCl2 melt. The single crystals were characterized by single-crystal X-ray diffraction analysis, which revealed that it adopted a cubic garnet-type structure with a = 12.5487(3) Å in the space group Ia−3d. Its composition is best described as A3B2C3O12, where Ce/Ca, Mg, and Ge occupied the A, B, and C sites, respectively. A UV–vis absorption spectroscopy measurement on the germanate garnet revealed a clear absorption edge corresponding to a band gap of 2.21 eV (λ = 561 nm). First-principle calculations indicated that the valence band maximum was composed of Ce 4f bands, whereas the conduction band minimum mainly consisted of Ce 5d bands. These findings explain the observed absorption edge through the Ce 4f → 5d absorption. Photoluminescence emission spectra exhibited a very broad peak centered at 600 nm, corresponding to transition from the lowest energy d level to the 4f levels.

Abstract We observed the initial release rate of metals from four fresh (i.e., without long time exposure to the atmosphere) hydrothermal sulfide cores into artificial seawater. The sulfide samples were collected by seafloor drilling from the Okinawa Trough by D/V Chikyu, powdered under inert gas, and immediately subjected to onboard metal-leaching experiments at different temperatures (5 °C and 20 °C), and under different redox conditions (oxic and anoxic), for 1–30 h. Zinc and Pb were preferentially released from sulfide samples containing various metals (i.e., Mn, Fe, Cu, Zn, Cd, and Pb) into seawater. Under oxic experimental conditions, Zn and Pb dissolution rates from two sulfide samples composed mainly of iron disulfide minerals (pyrite and marcasite) were higher than those from two other sulfide samples with abundant sphalerite, galena, and/or silicate minerals. Scanning electron microscopy confirmed that the high metal-releasing sample contained several galvanic couples of iron disulfide with other sulfide minerals, whereas the low metal-releasing sample contained fewer galvanic couples or were coated by a silicate mineral. The experiments overall confirmed that the galvanic effects with iron disulfide minerals greatly induce the initial release of Zn and Pb from hydrothermal sulfides into seawater, especially under warm oxic conditions.

CrSi2 is a promising thermoelectric material constituted of non-toxic and earth abundant elements that offer good perspectives for the mass production of inexpensive and reliable thermoelectric modules for waste heat recovery. Realization of robust metallic contacts with low electrical and thermal resistances on thermoelectric materials is crucial to maximize the conversion efficiency of such a device. In this article, the metallization of an undoped CrSi2 with Ti and Nb using a conventional Spark Plasma Sintering process is explored and discussed. These contact metals were selected because they have compatible thermal expansion coefficients with those of CrSi2, which were determined in this study by X-ray Diffraction in the temperature range 299–899 K. Ti was found to be a promising contact metal offering both strong adhesion on CrSi2 and negligible electrical contact resistance (μΩ cm2). However, metallization with Nb resulted in the formation of cracks caused by large internal stress inside the sample during the fabrication process and the diffusion of Si in the metallic layer. A maximum conversion efficiency of 0.3% was measured for a sandwiched Ti/CrSi2/Ti thermoelectric leg placed inside a thermal gradient of 427 K. The preliminary results obtained and discussed in this article on a relatively simple case study aim to initiate the development of more reliable and efficient CrSi2 thermoelectric legs with an optimized design.

Heavy fermion materials: evidence for a quasi-one-dimensional Kondo lattice Evidence is provided for a heavy fermion material that is an unusual example of a quasi-one-dimensional Kondo lattice system. Heavy fermion materials are compounds with localised magnetic moments that interact strongly with the surrounding conduction electrons, causing a rich variety of exotic behaviour to arise. And when these moments form a periodic array, a Kondo lattice can be formed —where scattering off the moments becomes coherent. An international team of researchers led by Yi-feng Yang and Youguo Shi from the Institute of Physics, Chinese Academy of Sciences now present an unusual example of a Kondo lattice system that is quasi-one-dimensional in nature. Using a combination of experiments and first-principles calculations they show that the cerium atoms in single crystals of CeCo2Ga8 form chains, leading to quasi-one-dimensional Kondo lattice behaviour and unusual quantum critical scalings that are not expected in the conventional quantum critical theory.

We synthesized zinc oxide-reduced graphene oxide (ZnO-rGO) composites using a one-pot chemical deposition method at room temperature. Zinc powder and graphene oxide (GO) of different mass ratios (1 : 1, 1 : 2, 1 : 5, 1 : 10, and 1 : 20 GO to Zn) were used as precursors in a mildly alkaline solution. UV-Vis spectroscopy was used to study the photocatalytic efficiency of the samples through the photodegradation of methylene blue (MB). UV-Vis measurements show the fast decomposition of methylene blue under UV light illumination with the best degradation efficiency of 97.7% within one hour, achieved with sample ZG2 (1 GO : 2 Zn mass ratio). The corresponding degradation rate was kZG2 = 0.1253 min−1, which is at least 5.5 times better than other existing works using hydrothermal methods. We argue that the excellent photodegradation of MB by ZG2 is due to the efficient charge separation brought about by the electronic interaction of the rGO with the ZnO and the formation of a Zn-O-C bond, as supported by XRD and Raman spectroscopy measurements.

This paper reports the results on fabrication methodology and photoresponse characteristics of Mg2Si0.53Ge0.47 pn-junction photodiode. At first, we have grown a Mg2Si0.53Ge0.47 single crystal with the Vertical Bridgman growth process. The grown crystal was characterized structurally and electrically by XRD, Laue, and Hall Effect measurements. XRD revealed the single-phase composition, Mg2Si0.53Ge0.47, of the grown crystal ingot. The clear Laue symmetrical diffraction pattern showed the single crystalline nature of the grown crystal. The Hall Effect measurement revealed the n-type conduction and the moderate Hall mobility (258 cm2/Vs), electrical resistivity (6.03E-02 Ω. cm), and carrier density (4.02E+17 cm-3) of the grown crystal. Such carrier density is low enough to allow depletion region formation in case of pn-junction diodes. In that sense, we have made up for the first time Mg2Si0.53Ge0.47 pn-junction photodiode by thermal diffusion of a thin Ag layer into n-Mg2Si0.53Ge0.47 substrate. The fabricated diode had an obvious rectification behavior and demonstrated a clear zero-biased photoresponse in the wavelength range from 0.95 to 1.85 μm, indicating its prominence for IR sensation in that wavelength domain.

Corundum-type Ti2O3 has been investigated over the last half century because it shows unusual insulator–metal (I-M) transition over a broad temperature range (420–550 K). In this work, we successfully synthesized Ti2O3 nanoparticles (20, 70, 300 nm in size) by the low-temperature reduction between precursors of rutile-type TiO2 and the reductant CaH2, in a non-topotactic manner. The reaction time required for obtaining the reduced phase increases with increasing the particle size. Synchrotron X-ray powder diffraction and electron microscopy studies reveal that the symmetry of all the present samples remains the same as that of bulk samples. However, the particle-size reduction results in three important features compared with bulk samples as follows, (i) color shift from dark brown to bluish black, (ii) anisotropic volume contraction involving the shrinkage of Ti–Ti bonds in the ab plane and along the c axis, (iii) reduction of the I-M transition temperature from 420 K to 350 K. These suggest that the a1g band broadening caused by the surface strain effects, which favors narrowing of the band gap, may play a critical role in the suppression of IM transition.

We synthesize ScCoO3 perovskite and its solid solutions, ScCo1−xFexO3 and ScCo1−xCrxO3, under high pressure (6 GPa) and high temperature (1570 K) conditions. We find noticeable shifts from the stoichiometric compositions, expressed as (Sc1−xMx)MO3 with x = 0.05–0.11 and M = Co, (Co, Fe) and (Co, Cr). The crystal structure of (Sc0.95Co0.05)CoO3 is refined using synchrotron x-ray powder diffraction data: space group Pnma (No. 62), Z = 4 and lattice parameters a = 5.26766(1) Å, b = 7.14027(2) Å and c = 4.92231(1) Å. (Sc0.95Co0.05)CoO3 crystallizes in the GdFeO3-type structure similar to other members of the perovskite cobaltite family, ACoO3 (A3+ = Y and Pr-Lu). There is evidence that (Sc0.95Co0.05)CoO3 has non-magnetic low-spin Co3+ ions at the B site and paramagnetic high-spin Co3+ ions at the A site. In the iron-doped samples (Sc1−xMx)MO3 with M = (Co, Fe), Fe3+ ions have a strong preference to occupy the A site of such perovskites at small doping levels.