Introduction to crystallographic refinement of macromolecular atomic models

Refinement of atomic models is a necessary step in solving the macromolecular structure by X-ray diffraction methods. Nowadays, high automation and well-developed interfaces give a possibility to use the most popular refinement programs as black boxes. Nevertheless, working with complex objects requires an understanding of the internal structure and principles of operation of these programs and critical assessment of the results of refinement. In this review, we discuss the basic principles of the organization of refinement programs and the history of their improvement and development, as the studied objects became more and more complicated. The discussions are kept at the level of basic mathematic knowledge avoiding unnecessary formalism and too detailed expressions.     

Research progress of rare earth Ce on improvement of microstructure and homogeneity of as- cast steel

The thermodynamic behavior of Ce and its compounds in molten steel was summarized, and the types of stable compounds after Ce added to molten steel and its variation were predicted. The mechanisms and rules of Ce compounds and dissolves Ce refining solidification structure of as- cast steel were summarized respectively. The improvement of homogenous by Ce was analyzed and the reason of decrease of element segregation was summarized. At last, some problems were pointed out which had not been solved in the research of rare earth Ce to improve the microstructure and homogeneity of steel, and put forward the main directions of the future research in this field.     

Effect of friction stir processing on microstructure of laser clad cobalt-based alloy

(The microstructural refinement of cobalt-based alloy (Stellite No. 6) by laser cladding and friction stir processing (FSP) was studied. A nanometer-sized microstructure consisting of fine carbide (particle size: 100–200 nm) and a grain (grain size: 150–250 nm) was successfully fabricated by the FSP on the laser clad cobalt-based alloy. The nanostructured cobalt-based alloy (Stellite No. 6) had an extremely high hardness of about 750 HV.     

Investigation of crystallisation kinetics of Bi0·5Se99·5-xZnx glasses by differential scanning calorimetry

Abstract

The kinetics of crystallisation in Bi_0·5Se_99·5-xZn_x (x=0, 0·1, 0·2, 0·5, 1·0) glasses are studied by non-isothermal method using differential scanning calorimetry. Differential thermal analysis was performed at different heating rates of 5, 10, 15, and 20 K min^-1. The values of glass transition and crystallisation temperatures are found to be composition and heating rate dependent. From the heating rate dependence of the glass transition and crystallisation temperatures, the activation energy of crystallisation ΔE _c, the order parameter n and the enthalpy released ΔH _c are calculated. The thermal stability (T _c–T _g) was found to be maximum for Bi_0·5Se_99·5 glass, which suggest that this glass can be considered as a critical composition at which the system becomes chemically ordered. The crystallisation enthalpy ΔH _c is maximum for Bi_0·5Se₉₉Zn_0·5 glass, hence it is the least stable glass in the present system.     

FUZZIFYING THE “PRECISE”

Based on the fuzzy-integral model, methods and algorithms are developed for identifying the “input–output” operator of continuous and stationary discrete extremal fuzzy dynamic systems (EFDS). The EFDS “input–output” operator is restored by means of experimental data with possibilistic uncertainty, the source of which is extremal fuzzy time intervals. The regularization conditions for obtaining quasi-optimal estimates are substantiated by the proved theorems. The corresponding algorithms are provided. The results obtained are illustrated by examples in the case of a finite set of EFDS states.     

Grain refinement of HAZ in multi-pass welding

A technique named Impacting Trailed Welding (ITW) was proposed, aimed at refining the grain size of the HAZ in multi-pass welding. The key idea of ITW is to obtain a large deformation in the HAZ during one weld pass, and get it recrystallized during the next weld pass. Theoretical analysis suggests that the deformed HAZ can get completely recrystallized and the degree of the successive grain growth is lower than the normal grain growth, so that the grains can be dramatically refined. The average grain size was reduced by a factor 2 through the application of the ITW technique, and remained close to the grain size of the base material. The results are consistent with the theoretical analysis.     

Characterisation of corrosion products formed on steel rebars

Abstract

In this study, corrosion products on steel reinforcing bars (rebars) exposed in mortar contaminated with chlorides were characterised. For this purpose, scanning electron images were taken on steel surface and energy dispersive spectrometry analyses, as well X-ray diffraction was employed for quantitative characterisation using the Rietveld method. The main phases present were maghemite, goethite, lepidocrocite and akaganeite.

Dans cette étude, on a caractérisé les produits de corrosion de barres de renforcement en acier (barres d’armature) exposées dans du mortier contaminé par des chlorures. À cette fin, on a pris des images au microscope électronique à balayage, à la surface de l’acier, et l’on a employé des analyses de spectroscopie à dispersion d’énergie ainsi que la diffraction des rayons X pour la caractérisation quantitative, en utilisant la méthode de Rietveld. Les principales phases présentes consistaient en maghémite, en goéthite, en lépidocrocite et en akaganéite.     

基于符号模型检测的Web服务组合形式化验证

随着经济的发展和市场竞争的加剧,企业必须能够快速且准确地满足市场和用户的各种需求。Web服务组合正是由于单个Web服务不能满足企业及用户的需求而产生的一种技术,而如何确保组合的正确性来实现服务增值是一个尚未完全解决的问题。针对此问题,提出了一种基于符号模型检测器NuSMV对Web服务组合进行验证的方法,并提出了基于消息会话的Web服务有限状态自动机的形式化定义。最后实例验证了Web服务组合交互的正确性和有无死锁状态现象,进一步证明了方法的可行性。     

FibVID: Comprehensive fake news diffusion dataset during the COVID-19 period

As the SARS-CoV-2 (COVID-19) pandemic has run rampant worldwide, the dissemination of misinformation has sown confusion on a global scale. Thus, understanding the propagation of fake news and implementing countermeasures has become exceedingly important to the well-being of society. To assist this cause, we produce a valuable dataset called FibVID (Fake news information-broadcasting dataset of COVID-19), which addresses COVID-19 and non-COVID news from three key angles. First, we provide truth and falsehood (T/F) indicators of news items, as labeled and validated by several fact-checking platforms (e.g., Snopes and Politifact). Second, we collect spurious-claim-related tweets and retweets from Twitter, one of the world’s largest social networks. Third, we provide basic user information, including the terms and characteristics of “heavy fake news” user to present a better understanding of T/F claims in consideration of COVID-19. FibVID provides several significant contributions. It helps to uncover propagation patterns of news items and themes related to identifying their authenticity. It further helps catalog and identify the traits of users who engage in fake news diffusion. We also provide suggestions for future applications of FibVID with a few exploratory analyses to examine the effectiveness of the approaches used.     

Understanding grain refining and anti Si-poisoning effect in Al-10Si/Al-5Nb-B system

Grain refinement is critical for fabricating high-quality Al-Si casting components in the application of automobile and aerospace industries,while the well-known Si-poisoning effect makes it difficult.Nbbased refiners offer an effective method to refine Al-Si casting alloys,but their anti Si-poisoning capability is far from being understood.In this work,the grain refining mechanism and the anti Si-poisoning effect in the Al-10 Si/Al-5 Nb-B system were systematically investigated by combining transmission electron microscope,first-principles calculations,and thermodynamic calculations.It is revealed that NbB₂provides the main nucleation site in the Al-10 Si ingot inoculated by 0.1 wt.%Nb Al-5 Nb-B refiner.The exposed Nb atoms on the(0001)NbB₂and(1-100)NbB₂surface can be substituted by Al to form(Al,Nb)B₂intermedia layers.In addition,a layer of NbAl₃-like compound(NbAl₃')can cover the surface of NbB₂with the orientation relation of(1-100)[11-20]NbB_2//(110)[110]NbAl₃'.Both of the(Al,Nb)B₂and NbAl₃'intermedia layers contribute to enhancing the nucleation potency of NbB₂particles.These discoveries provide fundamental insight to the grain refining mechanism of the Nb-B based refiners for Al-Si casting alloys and are expected to guide the future development of stronger refiners for Al-Si casting alloys.