Theoretical Prediction of Chiral 3D Hybrid Organic–Inorganic Perovskites

Hybrid organic–inorganic perovskites (HOIPs), in particular 3D HOIPs, have demonstrated remarkable properties, including ultralong charge‐carrier diffusion lengths, high dielectric constants, low trap densities, tunable absorption and emission wavelengths, strong spin–orbit coupling, and large Rashba splitting. These superior properties have generated intensive research interest in HOIPs for high‐performance optoelectronics and spintronics. Here, 3D hybrid organic–inorganic perovskites that implant chirality through introducing the chiral methylammonium cation are demonstrated. Based on structural optimization, phonon spectra, formation energy, and ab initio molecular dynamics simulations, it is found that the chirality of the chiral cations can be successfully transferred to the framework of 3D HOIPs, and the resulting 3D chiral HOIPs are both kinetically and thermodynamically stable. Combining chirality with the impressive optical, electrical, and spintronic properties of 3D perovskites, 3D chiral perovskites is of great interest in the fields of piezoelectricity, pyroelectricity, ferroelectricity, topological quantum engineering, circularly polarized optoelectronics, and spintronics.     

Single-Crystalline TiO2(B) Nanobelts with Unusual Large Exposed {100} Facets and Enhanced Li-Storage Capacity

The {100} facet of single-crystalline TiO₂(B) is an ideal platform for inserting Li ions, but it is hard to be obtained due to its high surface energy. Here, the single-crystalline TiO₂(B) nanobelts from H₂Ti₃O₇ with nearly 70% {100} facets exposed are synthesized, which significantly enhances Li-storage capacity. The first-principle calculations demonstrate an ab in-plane 2D diffusion through the exposed {100} facets. As a consequence, the nanobelts can significantly accommodate Li ions in LiTiO₂ formula with specific capacity up to 335 mAh g⁻¹, which is in good agreement with the electrochemical characterizations. Coating with conductive and protective poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate), the cut-off discharge voltage is as low as 0.5 V, leading to a capacity of 160.7 mAh g⁻¹ after 1500 cycles with a retention rate of 66% at 1C. This work provides a practical strategy to increase the Li-ion capacity and cycle stability by tailoring the crystal orientation and nanostructures.     

Evaluation model of green supply chain cooperation credit based on BP neural network

Neural Computing and Applications - More and more enterprises hope to achieve cooperation and win–win. However, many companies often have problems such as insufficient partner credit, which...     

Compressive properties of pristine and SiC-Te-added MgB2 powders,green compacts and spark-plasma-sintered bulks

Pristine and (SiC+Te)-added MgB₂ powders, green and spark plasma sintered (SPS) compacts were investigated from the viewpoint of quasi-static and dynamic (Split-Hopkinson Pressure Bar, SHPB) compressive mechanical properties The amount of the additive (SiC+Te) was selected to be the optimum one for maximization of the superconducting functional parameters. Pristine and added MgB₂ show very similar compressive parameters (tan δ, fracture strength, Vickers hardness, others) and fragment size in the SHPB test. However, for the bulk SPSed samples the ratio of intergranular to transgranular fracturing changes, the first one being stronger in the added sample. This is reflected in the quasi-static K_IC that is higher for the added sample. Despite this result, sintered samples are brittle and have roughly similar fragmentation behavior as for brittle engineering ceramics. In the fragmentation process, the composite nature of our samples should be considered with a special focus on MgB₂ blocks (colonies) that show the major contribution to fracturing. The Glenn-Chudnovsky model of fracturing under dynamic load provides the closest values to our experimental fragment size data.     

Effect of Al2O3 Addition on Mineralogical Modification and Crystallization Kinetics of a High Basicity BOF Steel Slag

Metallurgical and Materials Transactions B - Basic oxygen furnace (BOF) steel slag is a main byproduct that is produced during the converter steelmaking process. The volume instability and fast...     

Process monitoring method based on correlation variable classification and vine copula

Chemical processes are becoming increasingly complicated, leading to an increase in process variables and more complex relationships among them. The vine copula has a significant advantage in portraying the dependence of high-dimensional variables. However, as the dimensions increase, the vine copula model incurs a high computational load; such pressure greatly reduces model efficiency. Relationships among variables in the industrial process are complex. Different variables may be strongly or weakly associated or even independent. This paper proposes a process monitoring method based on correlation variable classification and vine copula. The weighted correlation measure is first used to divide variables into a correlated subspace and weakly correlated subspace. Then, two vine structures, C-vine and D-vine, are applied to the correlated and weakly correlated subspaces, respectively. This method takes advantage of C-vine for correlated variables and the flexibility of D-vine for weakly correlated variables. Finally, comprehensive statistics are established based on different subspaces. Monitoring results of the numerical system and the Tennessee Eastman process demonstrate the effectiveness and validity of the proposed method.