Coupling in situ experiments and modeling – Opportunities for data fusion,machine learning,and discovery of emergent behavior

This paper reviews recent studies, that not only includes both experiments and modeling components, but celebrates a close coupling between these techniques, in order to provide insights into the plasticity and failure of polycrystalline metals. Examples are provided of studies across multiple-scales, including, but not limited to, density functional theory combined with atom probe tomography, molecular dynamics combined with in situ transmission electron miscopy, discrete dislocation dynamics combined with nanopillars experiments, crystal plasticity combined with digital image correlation, and crystal plasticity combined with in situ high energy X-ray diffraction. The close synergy between in situ experiments and modeling provides new opportunities for model calibration, verification, and validation, by providing direct means of comparison, thus removing aspects of epistemic uncertainty in the approach. Further, data fusion between in situ experimental and model-based data, along with data driven approaches, provides a paradigm shift for determining the emergent behavior of deformation and failure, which is the foundation that underpins the mechanical behavior of polycrystalline materials.     

Seeing is believing? When scanning electron microscopy (SEM) meets clinical dentistry: The replica technique.

In restorative dentistry, the in situ replication of intra‐oral situations, is based on a non‐invasive and non‐destructive scanning electron microscopy (SEM) evaluation method. The technique is suitable for investigation restorative materials and dental hard‐ and soft‐tissues, and its interfaces. Surface characteristics, integrity of interfaces (margins), or fracture analysis (chipping, cracks, etc.) with reliable resolution and under high magnification (from ×50 to ×5,000). Overall the current study aims to share detailed and reproducible information about the replica technique. Specific goals are: (a) to describe detailed each step involved in producing a replica of an intra‐oral situation, (b) to validate an integrated workflow based on a rational sequence from visual examination, to macrophotography and SEM analysis using the replica technique; (c) to present three clinical cases documented using the technique. A compilation of three clinical situations/cases were analyzed here by means the replica technique showing a wide range of possibilities that can be reached and explored with the described technique. This guidance document will contribute to a more accurate use of the replica technique and help researchers and clinicians to understand and identify issues related to restorative procedures under high magnification.     

透射电子显微镜三维重构技术及其在材料研究领域的应用

透射电子显微镜(TEM)三维重构技术是一种基于TEM用以表征材料三维空间结构的分析测试技术。本文对TEM三维重构技术进行简要介绍,并以Tecnai G2F20场发射透射电镜三维重构为例介绍了实际操作过程中的经验及其在纳米、半导体等材料研究领域的应用。     

Covalent Immobilization of Tyrosinase on Electrospun Polyacrylonitrile/Polyurethane/Poly(m-anthranilic acid) Nanofibers: An Electrochemical Impedance Study

Polyacrylonitrile/polyurethane/poly(m-anthranilic acid) nanofibers were fabricated by electrospinning. Tyrosinase immobilization was performed by EDC/N-hydroxyl succinimide activation. Covalent binding of tyrosinase onto nanofibers was confirmed by Fourier transform infrared-attenuated total reflectance, and bicinchoninic acid assay revealed the amount of enzyme. Nanofiber morphology and composition were characterized by scanning electron microscopy/energy-dispersive X-ray spectroscopy (EDX). Nanofibers became smoother and thicker after tyrosinase immobilization. Effects of enzyme on nanofibers were investigated by electrochemical impedance spectroscopy and the data were fitted to equivalent electrical circuit model. EDX-mapping showed uniform distribution of enzyme. The solution resistance and charge transfer resistance of nanofibers decreased after enzyme immobilization.     

Enhanced graphitic domains of unreduced graphene oxide and the interplay of hydration behaviour and catalytic activity

Previous studies indicate that the properties of graphene oxide (GO) can be significantly improved by enhancing its graphitic domain size through thermal diffusion and clustering of functional groups. Remarkably, this transition takes place below the decomposition temperature of the functional groups and thus allows fine tuning of graphitic domains without compromising with the functionality of GO. By studying the transformation of GO under mild thermal treatment, we directly observe this size enhancement of graphitic domains from originally ≤40 nm² to >200 nm² through an extensive transmission electron microscopy (TEM) study. Additionally, we confirm the integrity of the functional groups during this process by a comprehensive chemical analysis. A closer look into the process confirms the theoretical predicted relevance for the room temperature stability of GO and the development of the composition of functional groups is explained with reaction pathways from theoretical calculations. We further investigate the influence of enlarged graphitic domains on the hydration behaviour of GO and the catalytic performance of single atom catalysts supported by GO. Additionally, we show that the sheet resistance of GO is reduced by several orders of magnitude during the mild thermal annealing process.     

多组元钛合金电子束冷床炉熔炼挥发规律研究

利用电子束冷床炉(EB炉)一次熔炼制备TC4、Ti6242、TA15钛合金铸锭,采用Langmuir定律对熔炼过程中Al、Sn、Zr、Mo等元素的挥发规律做了简要的数值分析,并与实际挥发规律进行了对比分析。结果表明:EB炉熔炼TC4、Ti6242、TA15钛合金过程中,Al元素在3种合金中的挥发率有所不同,挥发率由大到小顺序为TC4>Ti6242>TA15;Al元素是TC4钛合金中主要的挥发元素;Ti6242钛合金中,Al、Sn元素之间存在联合挥发的问题;TA15钛合金中,Al、Zr元素之间亦存在联合挥发的问题,Al元素带动了Zr元素(难挥发元素)的挥发。     

Investigation of structural,optical, electrical,and magnetic properties of Fe-doped La0.7Sr0.3MnO3 manganites

In this work, the physical properties of nanocrystalline samples of La_0.7Sr_0.3Mn_1−xFe_xO₃ (0.0 ≤ x ≤ 0.20) perovskite manganites synthesized by the reverse micelle (RM) technique were explored in detail. The phase purity, crystal structure, and crystallite size of the samples were determined using X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy. All the samples had rhombohedral crystal structure and crystallite size increased with increase in Fe content in La_0.7Sr_0.3MnO₃. The scanning electron micrographs (SEMs) exhibited smooth surface morphology and nonuniform shape of the particles. The optical properties studied using UV-visible absorption spectroscopy revealed a decrease in the absorbance and optical band gap with an increase in Fe content in La_0.7Sr_0.3MnO₃ compound. The temperature-dependent resistivity measurements revealed semiconducting nature of x = 0 and 0.1 samples up to the studied temperature range, while a metal-to-insulator transition was observed at higher Fe doping. Magnetic studies revealed weak ferromagnetism in all the samples and a reduction in the maximum magnetization with an increase in Fe content. A close correlation between electrical transport and magnetic properties was observed with the doping of Fe ion in La_0.7Sr_0.3MnO₃ at Mn site. These results advocate strong interactions associated with the double exchange mechanism among Fe³⁺ and Mn³⁺ ions.     

Phase-composition dependent domain responses in (K0.5Na0.5)NbO3-based piezoceramics

Lead-free (K_0.5Na_0.5)NbO₃-based (KNN) piezoceramics featuring a polymorphic phase boundary (PPB) between the orthorhombic and tetragonal phases at room temperature are reported to possess high piezoelectric properties but with inferior cycling stability, while the ceramics with a single tetragonal phase show improved cycling stability but with lower piezoelectric coefficients. In this work, electric biasing in-situ transmission electron microscopy (TEM) study is conducted on two KNN-based compositions, which are respectively at and off PPB. Our observations reveal the distinctive domain responses in these two ceramics under cyclic fields. The higher domain wall density in the poled KNN at PPB contributes to the high piezoelectric properties. Upon cycling, however, a new microstructure feature, “domain intersection”, is directly observed in this PPB composition. In comparison, the off-PPB KNN ceramic develops large domains during poling, which experience much less extent of disruption during cycling. Our comparative study provides the basis for understanding the relation between phase composition and piezoelectric performance.