High-throughput screening of coherent topologically close-packed precipitates in hexagonal close-packed metallic systems

The nanoscale, coherent topologically close-packed (TCP) precipitate plates in magnesium alloys are found beneficial to the strength and creep resistance of alloys. However, the conventional trial-and-error method is too time-consuming and costly, which impedes the application of TCP precipitates to hcp-based metallic alloys. Here, we systematically screen the potential coherent TCP precipitate plates in the three most common hcp alloys, magnesium (Mg), titanium (Ti), and zirconium (Zr) alloys, using an efficient high-throughput screening methodology. Our findings indicate that the hcp-to-TCP structural transformations readily occur in Mg alloys, leading to abundant precipitation of TCP plates. However, hcp-Ti and Zr alloys exhibit a preference for hcp-to-bcc structural transformations, rather than the in situ precipitation of TCP plates. These screening results are largely consistent with experimental observations. The insights gained contribute to a deeper understanding of precipitation behavior in various hcp-based alloys at the atomic level and provide insightful reference results for designing novel alloys containing TCP phases.Comment: arXiv admin note: substantial text overlap with arXiv:2307.0667

Structural pathway for nucleation and growth of topologically close-packed phase from parent hexagonal crystal

The solid diffusive phase transformation involving the nucleation and growth of one nucleus is universal and frequently employed but has not yet been fully understood at the atomic level. Here, our first-principles calculations reveal a structural formation pathway of a series of topologically close-packed (TCP) phases within the hexagonally close-packed (hcp) matrix. The results show that the nucleation follows a nonclassical nucleation process, and the whole structural transformation is completely accomplished by the shuffle-based displacements, with a specific 3-layer hcp-ordering as the basic structural transformation unit. The thickening of plate-like TCP phases relies on forming these hcp-orderings at their coherent TCP/matrix interface to nucleate ledge, but the ledge lacks the dislocation characteristics considered in the conventional view. Furthermore, the atomic structure of the critical nucleus for the Mg2Ca and MgZn2 Laves phases was predicted in terms of Classical Nucleation Theory (CNT), and the formation of polytypes and off-stoichiometry in TCP precipitates is found to be related to the nonclassical nucleation behavior. Based on the insights gained, we also employed high-throughput screening to explore several common hcp-metallic (including hcp-Mg, Ti, Zr, and Zn) systems that may undergo hcp-to-TCP phase transformations. These insights can deepen our understanding of solid diffusive transformations at the atomic level, and constitute a foundation for exploring other technologically important solid diffusive transformations

Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations

It has been reported that phase structure and surface polarity largely affect the photocatalytic efficiency of semiconductor nanostructures. To understand the chemical activity of ZnS at the electronic level, we investigate electron structures and carrier transportation ability for bulk intrinsic zinc blende (ZB) and wurtzite (WZ) ZnS, as well as the reaction pathway of hydrogen generation from water splitting on Zn- and S-terminated polar surfaces. The electron structure calculations prove that the WZ phase possesses a higher reducing ability than the ZB phase. The conductivity of the bulk ZB phase surpasses that of the WZ phase at or above room temperature. As the temperature increases, the asymptotic conductivity ratio of WZ/ZB is close to the Golden Ratio, 0.62. Reaction kinetics studies indicate that Zn-terminated polar surfaces are more chemically active than S-terminated polar surfaces in the reaction of hydrogen generation from water splitting. The calculation results suggest that the first H splitting from water on Zn-terminated polar surfaces can occur with ground state electronic structures, while photo-assistance is necessary for the first H splitting on the S-terminated surfaces. Electronic triplet states calculations further show that Zn-terminated surfaces are more photosensitive than S-terminated surfaces

Preparation and Device Applications of Ferroelectric β-PVDF Films

Organic ferroelectric materials have unique characters comparing to their inorganic counterparts in electronics because they show the advantages such as low cost, lightweight, small thermal budget, flexible and nontoxic characteristics. The ferroelectric poly(vinylidene fluoride) (PVDF) is mostly desired for memory devices due to its polar phase. To obtain the ferroelectric memory devices for data storage, ultrathin PVDF films are required to allow for low operation voltages with both small roughness and free of pin-holes. Micron-meter thick films of ferroelectric phase PVDF can be easily achieved by many preparation methods. But the nanofilms could be mainly fabricated by coating method and Langmuir–Blodgett deposition technique. Meanwhile, according to the structure of devices, four types of organic memory cells using ferroelectric phase PVDF films were introduced, such as memory based on metal/organic semiconductor/metal ferroelectric tunnel junctions, organic capacitors, field effect transistor and organic diodes. The research has been mainly done in Zhang’s laboratory from September 2016 to explore the preparation and potential applications of ferroelectric PVDF films. In this chapter, we summarize several device investigations and show the PVDF films have the promising memory applications

Thermal Oxidation Preparation of Doped Hematite Thin Films for Photoelectrochemical Water Splitting

Sn- or Ge-doped hematite thin films were fabricated by annealing alloyed films for the purpose of photoelectrochemical (PEC) water splitting. The alloyed films were deposited on FTO glass by magnetron sputtering and their compositions were controlled by the target. The morphology, crystalline structure, optical properties, and photocatalytic activities have been investigated. The SEM observation showed that uniform, large area arrays of nanoflakes formed after thermal oxidation. The incorporation of doping elements into the hematite structure was confirmed by XRD. The photocurrent density-voltage characterization illustrated that the nanoflake films of Sn-doped hematite exhibited high PEC performance and the Sn concentration was optimized about 5%. The doped Ge4+ ions were proposed to occupy the empty octahedral holes and their effect on PEC performance of hematite is smaller than that of tin ions

Crystallographic information of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys

The compositions and structures of thermodynamically stable or metastable precipitations in binary Mg-X (X=Sn, Y, Sc, Ag) alloys are predicted using ab-initio evolutionary algorithm. The geometry optimizations of the predicted intermetallic compounds are carried out in the framework of density functional theory (DFT) [1]. A complete list of the optimized crystallographic information (in cif format) of the predicted intermetallic phases is presented here. The data is related to “Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag ) alloys” by Liu et al. [2]

Structure and electrochemical properties of copper wires with seamless 1D nanostructures

A seamless Cu nanowire array grown on Cu wire is prepared by combining thermal oxidation method and electrochemical reduction. The data set described in this paper includes the structure of the Cu nanowires electrode, electrocatalytic active surface area, linear sweep voltammetry and amperometry measurement for nitrate sensing. The electrochemical data show that Cu nanowire arrays exhibited a linear response to nitrate ions over a concentration range from 50 μM to 600 μM (R2 = 0.9974) with a sensitivity of 0.357 μA μM−1 cm−1 and detection limit of 12.2 μM at a signal-to-noise ratio of 3, respectively