Tungsten (W) films have many applications in the semiconducting industry for sensor technology. Deposition conditions can significantly impact the resulting W films in terms of the phases present (α-BCC or β-A12), microstructural grain orientation (texture), and residual strain. Tilt-A-Whirl methodology has been employed for the evaluation of a W film showing both texture and residual strain. Sin2(ψ) analysis of the film was performed to quantify the strongly tensile in-plane strain (+0.476%) with an estimated in-plane tensile stress of ~1.9 GPa. The 3D dataset was also evaluated qualitatively via 3D visualization. Visualization of 3D texture/strain data poses challenges due to peak broadening resulting from defocusing of the beam at high ψ tilt angles. To address this issue, principal component analysis (PCA) was employed to diagnose, model, and remove the broadening component from the diffraction data. Evaluation of the raw data and subsequent corrected data (after removal of defocusing effects) has been performed through projection of the data into a virtual 3D environment (via CAD2VR software) to qualitatively detect the impact of residual strain on the observed pole figure.

CVD-coated cemented carbides are widely used for various metal cutting applications. It has been established that the textures of the coating materials especially that of the α-Al2O3 greatly affect the cut performance for some applications. The characterization of the coating texture is thus very important. In this paper, inverse pole figures of α-Al2O3 based on XRD with Bragg Brentano geometry were calculated for several metal cutting inserts available in the market. This method is simple, less time-consuming and can be applied to previously collected data and is compared with that of the EBSD. Despite several differences, IPF maps based on XRD powder diffraction represent the texture of metal cutting inserts.

Cement references were reviewed and whole pattern methods were developed for the quantitative phase analysis (QPA) of Type I Portland Cements. A set of control references were established for phase identification and quantitative analysis using laboratory diffractometers. Both RIR and Rietveld whole pattern fitting methods were used in the analyses. A block refined, parameter restricted, Rietveld method produced the best QPA results by comparison with known mixtures. Similar to prior literature findings, care has to be taken because of the severe peak overlap of the major calcium silicate and calcium aluminate phases in Portland cement and the complexity of the chemistry and structures involved. Two of the four major phases identified are doped supercells and the major C3S phase is also disordered.

The crystallite size distribution is an important parameter affecting the processing and properties of materials or products containing crystallites. The X-ray diffraction pattern collected with a two-dimensional detector may contain one or several spotty diffraction rings when an appropriate X-ray beam size is used. The spottiness of the diffraction ring is related to the size, size distribution, and orientation distribution of the crystallites. The intensity of a diffraction spot may represent its volume or size of a crystallite when a perfect Bragg condition is met. This paper introduces the algorithms and procedure to evaluate crystallite size distribution from a 2D diffraction pattern by rocking scan.

In the present work, LaNi0.5Ti0.5O3, LaNi0.5Ti0.45Co0.05O3, and LaNi0.45Co0.05Ti0.5O3 perovskites were synthesized using the modified Pechini method. After reduction, the studied perovskites changed crystal structure from the perovskite crystal structure to a cubic symmetry, with space group $Pm\bar{3}m$. The reduction partially decomposed the samples to Ni0 (Co free perovskite), Ni0–Co0, La2O3, La2TiO5, and non-stoichiometric La2NiO4, depending on H2 content of the reductive gases. The degree of reduction of nickel from LaNi0.5Ti0.5O3 reduced with 1.8% H2/Ar and 10% H2/Ar was equal to 36.5% and 95.3%, respectively, while that from LaNi0.5Ti0.45Co0.05O3 or LaNi0.45Co0.05Ti0.5O3, including cobalt, reduced with 10% H2/Ar, was equal to 71.9% and 93.9%, respectively. LaNi0.5Ti0.45Co0.05O3 showed Ni3+ and Co3+ amounts higher than the other perovskites. By increasing H2 content in the reductive mixture from 1.8% to 10%, sintering of metallic nickel was not observed. Moreover, Ni0 displayed weaker metal–support interaction than that observed for Co0, where the support was composed of La containing oxides. LaNi0.5Ti0.5O3 perovskite was used as a catalyst for steam reforming of methane. Syngas production was attributed to the number of Ni sites determined using Rietveld Refinement of X-ray diffraction pattern of this catalyst after the reaction.

We have grown intermetallic ErPd2Si2 single crystals employing laser diodes with the floating-zone method. The temperature dependence of the unit-cell parameters was determined using synchrotron and in-house X-ray powder diffraction measurements from 20 to 500 K. The diffraction patterns fit well with the tetragonal I4/mmm space group (No. 139) with two chemical formulae within the unit cell. The synchrotron powder diffraction study shows that the refined unit-cell parameters are a = 4.10320(2) Å, c = 9.88393(5) Å at 298 K and a = 4.11737(2) Å, c = 9.88143(5) Å at 500 K, resulting in the unit-cell volume V = 166.408(1) Å3 (298 K) and 167.517(2) Å3 (500 K). In the whole studied temperature range, no structural phase transition was observed. Upon cooling, the unit-cell parameters a and c are shortened and elongated, respectively.

The crystal structure of a new polymorph of germacrone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. This polymorph (Form II) crystallizes in space group C2/c (#15) with a = 26.0073(4), b = 9.84383(10), c = 10.53713(13) Å, β = 95.7547(11)°, V = 2684.04(3) Å3, and Z = 8. The crystal structure is dominated by van der Waals interactions, but four C–H⋯O hydrogen bonds are present. The structure exhibits many similarities to the previously reported Form I polymorph FIQLOG, but is clearly different. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF).

Nicotine 2,6-dihydroxybenzoate is a nicotine salt that can be used as the nicotine source in tobacco products. X-ray powder diffraction data, unit-cell parameters, and space group for nicotine 2,6-dihydroxybenzoate, C10H15N2⋅C7H5O4, are reported [a = 7.726(8) Å, b = 11.724(3) Å, c = 9.437(1) Å, α = 90°, β = 109.081(3)°, γ = 90°, unit-cell volume V = 802.902 Å3, Z = 2, ρcal = 1.309 g cm−3, and space group P21] at room temperature. All measured lines were indexed and were consistent with the P21 space group.

X-ray powder diffraction data for the two new polymorphs of 1-methylhydantoin, C4H6N2O2, are reported. The polymorph II (MH-II) crystallizes in the orthorhombic system with space group Pna21 [a = 19.0323(7) Å, b = 3.91269(8) Å, c = 6.8311(7) Å, Z′ = 1, Z = 4, unit cell volume V = 508.70(3) Å3. Polymorph III (MH-III) crystallizes in the orthorhombic system with space group P212121 [a = a = 7.82427(5), b = 9.8230(5), c = 20.2951(4), Z′ = 3, Z = 12, unit cell volume V = 1563.5(1) Å3]. All measured lines, in each case, were indexed and are consistent with the space group.