The effect of hydrogen on the surface morphology and nanomechanical properties of Ni-based Alloy 725 under solution-annealed (SA) and precipitation-hardened (API) conditions was thoroughly studied. The investigation involved in situ nanoindentation testing, microscopy characterization, statistical analy-sis, and numerical simulation approaches. The results showed the distinctive effects of hydrogen on the pop-in and hardness in the SA and API samples. For the SA sample, hydrogen mainly dissolved as solid solute in the matrix, causing enhanced lattice friction on the dislocation motion and increasing the in-ternal stress via lattice expansion. Thus, an enhanced hardness, a reduced pop-in width/load ratio, and numerous surface steps were detected in the presence of hydrogen. For the API sample, the strengthening gamma '' phases were the stress concentrators, and the dislocations nucleated heterogeneously, demonstrating indistinctive pop-in phenomena. Furthermore, the precipitates in the API sample affected the trapping be-havior of hydrogen, thereby resulting in the hardness change, which reflected the competition between solution hardening in the matrix and vacancy softening mechanism in precipitates. (C) 2022 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.

A first-principles study of the tetragonal tungsten bronze (TTB) K4Bi2Nb10O30 has suggested that the Bi 6s lone pair causes in-plane polarization (within the a-b plane), corresponding to the one found in Pb5Nb10O30 (PN), in contrast to the out-of-plane polarization (along c) found in most TTBs. Replacing PN with KBN potentially opens for a leadfree analogue to morphotropic phase boundaries known in TTBs based on PN. Here, we report on the synthesis and properties of A4Bi2Nb10O30 (ABN, A = Na, K, Rb) with the objective to determine the structure and electrical properties, paying particular attention to the role of the Bi 6s lone pair. The ABN materials were synthesized via conventional solid-state synthesis in a two-step process. Convergent-beam electron diffraction demonstrated a centrosymmetric tetragonal space group for the two compounds KBN and RBN, and ferroelectric polarization-electric field measurements confirmed the lack of hysteretic behavior in line with the observed centrosymmetric symmetry. Non-ambient powder X-ray diffraction demonstrated the signature of a phase transition for KBN and RBN, as several weak satellite reflections vanished during heating and reappeared upon cooling. Dielectric spectroscopy supported the observation of an anomaly due to the presence of a weak maximum in the electrical permittivity at temperatures corresponding to the disappearance of the satellite reflections. Possible explanations for the absence of polarization in ABN TTBs are discussed with particular attention to the suppression of the 6s2 lone pair effect of Bi and the size of A-site cations in the TTB crystal structure.

Heat input is one of the most important process parameters during additive manufacturing (AM). It is of great significance to understand the effect of heat input on the microstructure and nanomechanical properties, as well as the underlying mechanisms. Wire-arc additive manufactured (WAAM-ed) Al 4047 alloys under different heat inputs were produced and studied in this work. The as-manufactured Al alloys showed hypoeutectic microstructure that consisted of primary Al (α-Al) dendrite and ultrafine Al–Si eutectic. The effect of heat input on hardness and strain rate sensitivity (SRS) were investigated through nanoindentation. The nanohardness decreased with the increasing heat input, in accordance with the trend of yield strength and microhardness in the previous studies, in which the mechanism was usually explained by the grain growth model and Hall-Petch relationship. This work suggests a distinct mechanism regarding the effect of heat input on nanohardness, which is the enhanced solid solution strengthening produced by lower heat input. In addition, the heat input had little effect on the SRS and activation volume. It is hoped that this study leads to new insights into the understanding of the relation between heat input and nanomechanical properties, and further benefits to improve the targeted mechanical properties and engineering applications of the AM-ed materials.

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We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities), localised at sub-nanometre scales, with sufficient accuracy and precision to map chemical bonds in and around nanostructures in nanostructured materials. This has never before been possible as experimental measurements of bonding in quantum crystallography have hitherto always been restricted to homogeneous single-phased crystals.

We integrate density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density which, in real materials, gives rise to the experimental CBED patterns used by QCBED-DFT to refine DFT model parameters. We use it to measure the Hubbard energy U for two strongly correlated electron systems, NiO and CeB_{6} (U=7.4±0.6  eV for d orbitals in NiO and U=3.0±0.6  eV for f orbitals in CeB_{6}), and the boron position parameter x for CeB_{6} (x=0.1992±0.0003). In verifying our measurements, we demonstrate an accuracy test for any modeled electron density.

We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities), localised at sub-nanometre scales, with sufficient accuracy and precision to map chemical bonds in and around nanostructures in nanostructured materials. This has never been possible as experimental measurements of bonding have always been restricted to homogeneous single-phased crystals.

The rare earth hexaborides are known for their tendency towards very high crystal perfection. They can be grown into large single crystals of very high purity by inert gas arc floating zone refinement. The authors have found that single-crystal cerium hexaboride grown in this manner contains a significant number of inclusions of an impurity phase that interrupts the otherwise single crystallinity of this prominent cathode material. An iterative approach is used to unequivocally determine the space group and the lattice parameters of the impurity phase based on geometries of convergent-beam electron diffraction (CBED) patterns and the symmetry elements that they possess in their intensity distributions. It is found that the impurity phase has a tetragonal unit cell with space group P4/mbm and lattice parameters a = b = 7.23 ± 0.03 and c = 4.09 ± 0.02 Å. These agree very well with those of a known material, CeB4. Confirmation that this is indeed the identity of the impurity phase is provided by quantitative CBED (QCBED) where the very close match between experimental and calculated CBED patterns has confirmed the atomic structure. Further confirmation is provided by a density functional theory calculation and also by high-angle annular dark-field scanning transmission electron microscopy.

The computation models were created with the solid-liquid configuration method. The molecular dynamics simulations were performed to exhibit the crystallization process of liquid pure Ti to hexagonal close packed (HCP) and face-centered cubic (FCC) structure crystals. The results showed that both HCP and FCC crystallizations start from the solid–liquid interfaces and develop toward the middle. The system energy sharply falls at the beginning of crystallization, then is reduced slowly, and finally has a sudden down jump at the end of crystallization. The first peak of RDF is increased significantly with time and some new secondary peaks occur, which is consistent with configuration evolution. The HCP crystal has a longer crystallization process but lower stable energy than the FCC crystal.

The effectiveness of tripod polishing and crushing as methods of mechanically preparing transmission electron microscopy specimens of hard brittle inorganic crystalline materials is investigated via the example of cerium hexaboride (CeB6). It is shown that tripod polishing produces very large electron-transparent regions of very high crystal perfection compared to the more rapid technique of crushing, which produces crystallites with a high density of imperfections and significant mosaicity in the case studied here where the main crystallite facets are not along the natural {001} cleavage planes of CeB6. The role of specimen quality in limiting the accuracy of structure factor measurements by quantitative convergent-beam electron diffraction (QCBED) is investigated. It is found that the bonding component of structure factors refined from CBED patterns obtained from crushed and tripod-polished specimens varies very significantly. It is shown that tripod-polished specimens yield CBED patterns of much greater integrity than crushed specimens and that the mismatch error that remains in QCBED pattern matching of data from tripod-polished specimens is essentially nonsystematic in nature. This stands in contrast to QCBED using crushed specimens and lends much greater confidence to the accuracy and precision of bonding measurements by QCBED from tripod-polished specimens.