Indentation responses of piezoelectric films

Frictionless indentation responses of transversely isotropic piezoelectric film/rigid substrate systems under circular cylindrical indenter (i.e., punch), conical indenter (i.e., cone), and spherical indenter (i.e., sphere) are investigated. Both insulating and conducting indenters are considered. The technique of Hankel transformation is employed to derive the corresponding dual integral equations for the mixed boundary value indentation problems. For the two limiting cases of infinitely thick and infinitely thin piezoelectric films, closed-form solutions are obtained. For piezoelectric films of finite thickness, a numerical method is constructed to solve the dual integral equations and semi-empirical models having only two unknown parameters are proposed for the responses of indentation force, electric charge and electric potential, and contact radius. With the two parameters inferred from the numerical results, the semi-empirical formulae are found to provide good estimates of the indentation responses for the two limiting cases of infinitely thick and thin piezoelectric films, as well as those in between. The inferred parameters in the proposed semi-empirical formulae for normalized indentation force and electric charge are checked against four different piezoelectric materials and are found to be insensitive to the selection of piezoelectric materials. It is believed that the proposed semi-empirical indentation formulae are useful in developing experimental indentation techniques to extract the material properties of piezoelectric films.     

Rotational Spectra of Argon Acetone: A Two-Top Internally Rotating Complex

The rotational spectra of the argon acetone weakly bound complex was studied by pulsed jet Fabry-Perot Fourier transform microwave spectroscopy. Over 500 transitions of the complex were measured between 5.5 and 26 GHz from J=2-1 to J=12-11. The two methyl groups undergo hindered internal rotation resulting in four or five internal rotation states. The microwave transitions are within these states, resulting in a splitting of each rotational transition into four and sometimes five distinct transitions. The three-fold barrier to internal rotation is determined to be 260 cm⁻¹, 2% less than the 266 cm⁻¹ barrier in acetone itself. The structure of the complex has the argon atom above the heavy atom plane of the acetone, 3.52 Å from the CO bond and approximately in the C_s plane, which is perpendicular to the CCC plane of acetone.     

Coercivity analysis in R17Fe83−χBχ magnets

We studied the coercivity in magnets of composition R₁₇Fe_83−χB_χ (R = Nd, Pr and χ = 8, 30), using measurements of the coercive field H_c, its angular dependence, and the magnetic viscosity coefficient S_v, for temperatures between 4.2 and 500 K. The results are discussed in relation to a model which does not specifically consider the detailed mechanisms involved in magnetization reversal, but which provides information about the magnetic properties in the activation volume v where magnetization reversal is initiated. It is concluded that the ordering temperature in v tends to be slightly smaller than in the bulk and that the room temperature anisotropy in v is not strongly reduced with respect to the bulk value. Finally, a direct evaluation of the dipolar interactions is in good agreement with results obtained from H_c(T).     

X-ray evidence for the absence of 90°-domains in polycrystalline PbTiO3 thin films with grains below a critical size

3 thin films is systematically studied by using X-ray diffraction (XRD). The PbTiO₃ thin films with different average grain sizes were prepared on various substrates by a sol-gel process. The films on NaCl and fused glass are randomly grain-oriented, while those on (111)Pt/Ti/SiO₂/Si are highly {100} cubic index grain-oriented . It is found from the XRD patterns of the films on NaCl that with decreasing average grain size from 230 to 80 nm, the intensities of high h index (h>l) peaks (hkl), such as (100), (110), (200), (201), (210), (211), etc., decrease rapidly and ultimately disappear, whereas another set of peaks (lkh), including (001), (002), (102), (112), etc., are still intense. This interesting result suggests that at grain size below a certain critical size an increasing number of grains no longer show 90°-domains, which is confirmed by TEM observations. Meanwhile, X-ray evidence of such a grain-size-related absence of 90°-domains is also found for PbTiO₃ films on Pt(111) and fused-glass substrates. The volume fractions of single-domain grains (without 90°-domains) in the films are estimated from their XRD patterns. By combining SEM and TEM investigations, the critical grain size for the formation of 90°-domains is further determined to be near 200 nm. Received: 19 December 1996/Accepted: 24 March 1997     

晶格反演的嵌入原子法模型及其应用

讨论一种基于晶格反演的嵌入原子法模型 ,其特点是未知函数的参数化是对原子间对势和单原子电荷密度函数的晶格和 ,而不是对原子间对势和单个原子的电荷密度函数进行的 ,其最大优点在于待定参数可以用物理输入解析地表达出来 ,而不是像大多数埋入原子法模型中那样通过拟合来确定 .给出了它在计算点缺陷 (自间隙杂质和空位原子 )和晶体表面形成能方面的应用 .     

含嘧啶环的双冠醚(Ⅳ)

前文已报道由啶环桥联两个苯并冠醚的双冠醚的合成与性质。由于嘧啶环的刚性较大,能把两个冠醚单元固定在有效地协同作用位置,因此以它们作中性载体的离子选择性电极具有较好的选择性。为了进一步研究这类双冠醚的性质,我们合成了四种嘧啶环桥联两个脂肪族冠醚的双冠醚,并经元素分析、IR、′HNMR鉴定。     

Molar conductivity calculation of Li-ion battery electrolyte based on mode coupling theory

A method is proposed to calculate molar conductivity based on mode coupling theory in which the ion transference number is introduced into the theory. The molar conductivities of LiPF6, LiClO4, LiBF4, LiAsF6 in PC (propylene carbonate) are calculated based on this method. The results fit well to the literature data. This presents a potential way to calculate the conductivities of Li-ion battery electrolytes.     

Single Atom Alloy Preparation and Applications in Heterogeneous Catalysis

There have been remarkable progresses in manipulating heterogeneous catalysts' nanostructures in the past decade. The concept of single atom alloy (SAA) was firstly proposed in 2012 when researchers successfully stabilized single Pd atoms on the Cu(111) surface. However, earlier work in 2009, which focused on replacing one Au atom with a Pd atom in thiolate protected Au₂₅ nanoclusters, could also be considered as the pioneer work of single atom alloy. Both kinds of single atom alloys exhibited the potential of maximum utilization of scarce elements and attractive catalytic performances. The well‐defined structures of SAA catalysts make accurate modeling possible, which further realizes the rational design of single atom alloy catalysts. In this review, we summarize the research trajectory of single atom alloys as well as recent achievements in this field. We also introduce several commonly adopted characterization methods for SAA catalysts such as scanning tunneling microscopy (STM), temperature programmed reaction (TPR), extended X‐ray absorption fine structure (EXAFS) spectra, matrix assisted laser desorption/ionization mass spectrum (MALDI‐MS) and differential pulse voltammetry (DPV). Through discussing recent progresses in SAA catalysts, we propose that future researches in this filed should be focused on exploring new kinds of metal nanocrystals and controlling the nanostructure of SAA even more precisely.     

Determination of DNA structure in solution: enzymatic deuteration of the ribose 2' carbon

An enzymatic solution to the problem of obtaining 13C/15N-labeled nucleotides that are deuterated uniquely at the H2' ' position within the ribose ring is presented. Selective deuteration occurs with an overall yield of >80%. The deuteron at the H2' ' position allows measurement of the scalar and residual dipolar couplings for the bond vectors attached to the C2' carbon of each ribose sugar. These data allow the accurate determination of sugar conformation. Interesting DNA double helices of 2-3 turns are now within the reach of solution NMR spectroscopy. As an example, these labeled nucleotides are incorporated uniquely at positions 6-14 in a 20-bp DNA sequence containing the adenovirus major late promoter.