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In this study, we investigated the atomistic mechanism of structural excitation in a thermal process (thermal rejuvenation) of metallic glass. In a molecular dynamics framework, Cu-Zr metallic glass was rejuvenated by a thermal process composed of an isothermal heat treatment at a temperature above the glass transition temperature , followed by fast cooling. Atomistic analyses of the local rearrangement, potential energy, and geometrical structure revealed structural changes correlating to the local atomic order in the rejuvenation process. In the early stage of the heat treatment for thermal rejuvenation, the structural excitation exhibited spatial heterogeneity at the nanometer scale. More-excited regions (i.e., regions with large atomic non-affine and affine transformations) exhibited low-ordered structures and vice versa, implying that the local structural excitation is significantly correlated with the local atomic order. The structural excitation transitioned from partial to whole as the isothermal process proceeded above . Although rejuvenation decreased the ordered structure, the calculation results suggested the formation of newly ordered local structures and newly disordered local structures correlated to local structural excitations and atomic dynamics in the thermal process. These results indicate that the heterogeneous structure evolution of the rejuvenation process induces a redistribution of the local atomic order in the microstructure of metallic glasses.

This paper is concerned with the development of a piezoelectric d 15 shear-induced torsion actuator made of a lead-free piezoceramic material exhibiting giant piezoelectric shear stress coefficient (e 15 ) and piezoelectric transverse shear actuation force comparable to that of lead-based shear-mode piezoceramics. The Mn-modified 0.93(Na 0.5 Bi 0.5 TiO 3 )-0.07BaTiO 3 (NBT-BT-Mn) composition exhibited excellent properties as a torsional transducer with piezoelectric shear stress coefficient on the order of 11.6 C m -2 . The torsional transducer, consisting of two oppositely polarized NBT-BT-Mn d 15 mode piezoceramic shear patches, provided a rate of twist of 0.08 mm m -1  V -1 under quasi-static 150 V drive. The high value of piezoelectric shear d 15 coefficient in NBT-BT-Mn sample further demonstrated its potential in practical applications. These results confirm that the lead-free piezoceramics can be as effective as their lead-based counterparts.

Estimation of structure stability is an essential issue in materials design and synthesis. Global instability index (GII) based on bond-valence method is applied as a simple indication, while density functional theory calculation is adopted for accurate evaluation of formation energy. We compare the GII and total energy of typical ABO 3 -type perovskite oxides and rationalize their relationship, proposing that the criteria for empirically unstable structures (GII > 0.2 valence unit) correspond to the difference in total energy of 50-200 meV per formula unit.

The growing demand of flexible electronic devices is increasing the requirements of their power sources. The effect of bending in thin-film batteries is still not well understood. Here, we successfully developed a high active area flexible all-solid-state battery as a model system that consists of thin-film layers of Li 4 Ti 5 O 12 , LiPON, and Lithium deposited on a novel flexible ceramic substrate. A systematic study on the bending state and performance of the battery is presented. The battery withstands bending radii of at least 14 mm achieving 70% of the theoretical capacity. Here, we reveal that convex bending has a positive effect on battery capacity showing an average increase of 5.5%, whereas concave bending decreases the capacity by 4% in contrast with recent studies. We show that the change in capacity upon bending may well be associated to the Li-ion diffusion kinetic change through the electrode when different external forces are applied. Finally, an encapsulation scheme is presented allowing sufficient bending of the device and operation for at least 500 cycles in air. The results are meant to improve the understanding of the phenomena present in thin-film batteries while undergoing bending rather than showing improvements in battery performance and lifetime.

Silicate bioceramic scaffolds are of great interest in bone tissue engineering, but the fabrication of silicate bioceramic scaffolds with complex geometries is still challenging. In this study, three-dimensional (3D) porous β-Ca 2 SiO 4 scaffolds have been successfully fabricated from preceramic resin loaded with CaCO 3 active filler by 3D printing. The fabricated β-Ca 2 SiO 4 scaffolds had uniform interconnected macropores (ca. 400 μm), high porosity (>78%), enhanced mechanical strength (ca. 5.2 MPa), and excellent apatite mineralization ability. Importantly, the results showed that the increase of sintering temperature significantly enhanced the compressive strength and the scaffolds sintered at higher sintering temperature stimulated the adhesion, proliferation, alkaline phosphatase activity, and osteogenic-related gene expression of rat bone mesenchymal stem cells. Therefore, the 3D printed β-Ca 2 SiO 4 scaffolds derived from preceramic resin and CaCO 3 active fillers would be promising candidates for bone tissue engineering.

The objective of this study is to investigate the effects of octacalcium phosphate (OCP)-induced bone regeneration on angiogenesis regulated by the inclusion of copper ions in OCP in vitro and in vivo. Calcium (Ca)-deficient Cu-OCPs, containing 0.01 wt% Cu (low-Cu-OCP) and 0.12 wt% Cu (high-Cu-OCP), were synthesized with co7pper gluconate salt. The lattice parameters of Cu-OCPs tended to decrease slightly with Cu inclusion, as estimated by Rietveld analysis. Cu ions were released in OCP when the materials were incubated in the medium for human umbilical vein endothelial cells (HUVECs). The solubility of Cu-OCPs, estimated by the degree of supersaturation, was slightly higher than that of the original OCP. Cu-OCP tended to hydrolyze to an apatite structure while maintaining the crystal plate-like morphology when incubated with mesenchymal stem D1 cells in osteogenic media for 14 days. The specimens were characterized by selected area electron diffraction, transmission electron microscopy, and Fourier transform infrared spectroscopy. Low-Cu-OCP significantly enhanced the HUVEC capillary cross-linking density. D1 cell differentiation was inhibited with the inclusion of Cu, even at low concentrations. The composite of low-Cu-OCP with a gelatin sponge (low-Cu-OCP/Gel) significantly enhanced angiogenesis coupled with bone regeneration when implanted in a rat calvarial critical-sized defect for 4 weeks, compared with the corresponding amount of Cu-containing Gel (Cu/Gel) or OCP/Gel materials through angiography and tissue histomorphometry. These results support the proposition that angiogenesis stimulated by low-Cu-OCP is closely related with enhanced bone regeneration.

18 O and 2 H diffusion has been investigated at a temperature of 300 °C in the double perovskite material PrBaCo 2 O 5+δ (PBCO) in flowing air containing 200 mbar of 2 H 2 16 O. Secondary ion mass spectrometry (SIMS) depth profiling of exchanged ceramics has shown PBCO still retains significant oxygen diffusivity (~1.3 × 10 −11 cm 2 s −1 ) at this temperature and that the presence of water ( 2 H 2 16 O), gives rise to an enhancement of the surface exchange rate over that in pure oxygen by a factor of ~3. The 2 H distribution, as inferred from the 2 H 2 16 O − SIMS signal, shows an apparent depth profile which could be interpreted as 2 H diffusion. However, examination of the 3-D distribution of the signal shows it to be nonhomogeneous and probably related to the presence of hydrated layers in the interior walls of pores and is not due to proton diffusion. This suggests that PBCO acts mainly as an oxygen ion mixed conductor when used in PCFC devices, although the presence of a small amount of protonic conductivity cannot be discounted in these materials.

Ga-doped ZnO (GZO)-graded layer, facilitating electron extraction from electron transport layer, was integrated on the surface of transparent indium tin oxide (ITO) cathode by using graded sputtering technique to improve the performance of planar n-i-p perovskite solar cells (PSCs). The thickness of graded GZO layer was controlled to optimize GZO-indium tin oxide (ITO) combined electrode for planar n-i-p PSCs. At optimized graded thickness of 15 nm, the GZO-ITO combined electrode showed an optical transmittance of 95%, a resistivity of 2.3 × 10 −4  Ohm cm, a sheet resistance of 15.6 Ohm/square, and work function of 4.23 eV, which is well matched with the 4.0-eV lowest unoccupied molecular orbital of [6,6]-phenyl-C 61 -butyric acid methyl ester. Owing to enhanced extraction of electron by the graded GZO, the n-i-p PSC with GZO-ITO combined electrode showed higher power conversion efficiency (PCE) of 9.67% than the PCE (5.25%) of PSC with only ITO electrode without GZO-graded layer. In addition, the GZO integrated-ITO electrode acts as transparent electrode and electron extraction layer simultaneously due to graded mixing of the GZO at the surface region of ITO electrode.

In this review we describe recent advances in transition metal oxyhydride chemistry obtained by topochemical routes, such as low temperature reduction with metal hydrides, or high-pressure solid-state reactions. Besides the crystal chemistry, magnetic and transport properties of the bulk powder and epitaxial thin film samples, the remarkable lability of the hydride anion is particularly highlighted as a new strategy to discover unprecedented mixed anion materials.

Quadruple perovskite oxides AA′ 3 B 4 O 12 demonstrate a rich variety of structural and electronic properties. A large number of constituent elements for A/A′/B-site cations can be introduced using the ultra-high-pressure synthesis method. Development of novel functional materials consisting of earth-abundant elements plays a crucial role in current materials science. In this paper, functional properties, especially oxygen reaction catalysis, for quadruple perovskite oxides CaCu 3 Fe 4 O 12 and AMn 7 O 12 (A = Ca, La) composed of earth-abundant elements are reviewed.