Xray Diffraction Data and Rietveld Structure Refinement for CeNi_5Sn

The compound CeNi 5Sn was studied by means of X ray powder diffraction technique and refined by Rietveld method. It has a hexagonal structure with space group P 6 3/ mmc (No.194), Z =4, the lattice constants a =0 48912(3) nm, c =1 973(2) nm and D x=8 974 g·cm -3 . The Rietveld structural refinement was performed, leading to R p=0 138 and R wp =0 185. The figure of merit F N for the XRD data is F 30 =82 1(0 0068, 54). The X ray powder diffraction data are presented.

Effect of Co on Microstructure Transformation and Refinement Mechanism of Undercooled Cu-Ni Alloy

Both Cu60Ni38Co2 and Cu60Ni40 alloy were naturally cooled after rapid solidification from the liquid phase.The transformation law of the microstructure characteristics of the rapidly solidified alloy with the change of undercooling(DT)was systematically studied.It was found that the two alloys experienced the same transformation process.The refinement structures under different undercoolings were characterized by electron backscatter diffraction(EBSD).The experimental results show that the characteristics of the refinement structure of the two alloys with low undercooling are the same,whereas,the characteristics of the refinement structure with high undercooling are opposite.The transmission electron microscope(TEM)results of Cu60Ni38Co2 alloy show that the dislocation network density of low undercooled microstructure is lower than that of high undercooled microstructure.By combining EBSD and TEM,it can be confirmed that the dendrite remelting fracture is the reason for the refinement of the low undercooled structure,while the high undercooled structure is refined due to recrystallization.

Microstructure Transformation and Refinement Mechanism of Undercooled Cu-Ni-Co Alloy Based on Simulation of Critical Cutting Speed in Ultrasonic Machining

Both Cu60Ni38Co2 and Cu60Ni40 alloy were naturally cooled after rapid solidification from the liquid phase.The transformation law of the microstructure characteristics of the rapidly solidified alloy with the change of undercooling(ΔT)was systematically studied.It is found that the two alloys experience the same transformation process.The refinement structures under different undercoolings were characterized by electron backscatter diffraction(EBSD).The results show that the characteristics of the refinement structure of the two alloys with low undercooling are the same,but the characteristics of the refinement structure with high undercooling are opposite.The transmission electron microscopy(TEM)results of Cu60Ni38Co2 alloy show that the dislocation network density of low undercooled microstructure is lower than that of high undercooled microstructure.By combining EBSD and TEM,it could be confirmed that the dendrite remelting fracture is the reason for the refinement of the low undercooled structure,while the high undercooled structure is refined due to recrystallization.On this basis,in the processing of copper base alloys,there will be serious work hardening phenomenon and machining hard problem of consciousness problems caused by excessive cutting force.A twodimensional orthogonal turning finite element model was established using ABAQUS software to analyze the changes in cutting speed and tool trajectory in copper based alloy ultrasonic elliptical vibration turning.The results show that in copper based alloy ultrasonic elliptical vibration turning,cutting process parameters have a significant impact on cutting force.Choosing reasonable process parameters can effectively reduce cutting force and improve machining quality.

X-RAY RIETVELD STRUCTURE REFINEMENT OF ErNiSb

The crystal structure of compound ErNiSb has been refined by the Rietveld wholepatternfitting method from X-ray powder diffraction data.The compound ErNiSb is cubic, space group F43m and the structure parameters and reliability factors were refined to be a=6.268 3(1), V=246.29^(3), Z=4, D_(x)=9.377 g/cm^3, R_(B)=3.57%, R_(F)=3.64%, R_(p)=6.63%, R_(WP)=8.80%.

Discovery of Stolzite in China and Refinement of Its Crystal Structure

Although stolzite was discovered in Yaogangxian, Hunan Province, China, in 1948, no formal report about this mineral has been published. Recently its crystal structure has been refined by means of the Rietveld method. The cell dimensions of the mineral are: a=b= 0.544503(3) nm, c= 1.20495(1)nm and α=β=γ=90° . The X, Y and Z coordinates of the atom O refined by the authors are 0.2637, 0.1137 and 0.0706, respectively. The length of the W-O bond is 0.17826 nm and the angle of the O-W-O bound are 123° and 103° ,respectively.

Numerical simulation of projectiles with different structures penetrating multi-storey concrete target board

Because the difference between the acceleration curve of traditional projectile structure and the measured accelera- tion curve is large, refining projectile structure is proposed. After setting up multi-storey concrete target board penetrated by the projectiles with different structures, the simulations with traditional projectile structure and refining projectile structure are conducted using ANSYS/LS-DYNA, and two acceleration curves are obtained, respectively. And then the target experi- ment that the projectile penetrates eight-storey concrete board is conducted and the measured acceleration curves are ob- tained. By comparing the simulation acceleration curves with the measured acceleration curves, it can be concluded that the acceleration curve with refined projectile structure is closer to the measured curve. Therefore, the simulation curve with re- fined projectile structure is of higher reference value for simulation research.

X-ray Powder Diffraction Data and Rietveld Refinement for NdCoGe_3

オ-ray powder diffraction data and crystal structure of RE compound NdCoGe3 were studied by using X-ray powder diffraction and refined by the Rietveld profile fitting method. The compound has the tetragonal BaNiSn3type structure, space group I4mm (No.107) a=0.42961(2) nm, c=098147(4) nm, V=0.018114 nm3, Z=2 and Dx=7.717 g·cm-3. The figure of merit FN for the powder data is F30=623 (0.0107, 45). Structure refinement was performed with 110 reflections and led to Rp=11.78% and Rwp=16.56%.

Influence of Oxygen Addition on Structure and Properties of Titanium Produced by Electroslag Remelting

The current work is devoted to the investigation of oxygen impact on the structure and properties of titanium. For this purpose, oxygen was introduced into titanium during chamber electro-slag remelting by three different methods: alloying by oxygen-rich residues from the Kroll process to final values between 0.053 wt.-% and 0.40 wt.-%, by reaction with the gas phase to 0.27 wt.-% and by introduction of TiO2 nanoparticles to 0.73 wt.-%. The influence of oxygen on microstructure of titanium during crystallization, heat treatment and deformation is determined as well as the effect of oxygen on the hardness and the mechanical properties of the material in different structural states. Furthermore, control methods of the structure formation process by thermal effects are proposed. Results show that the chamber electroslag remelting allows obtaining a homogeneous structure of the ingot in the investigated range of oxygen content in titanium. The hardness does not vary by more than 10 percent in longitudinal or radial direction in any of the remelted ingots.

Phase and Rietveld Refinement of Pyrochlore Gd_2Zr_2O_7 Used for Immobilization of Pu(Ⅳ)

The phase of pyrochlore Gd_2Zr_2O_7 used for immobilization of Pu （Ⅳ） was investigated, tetravalent cerium was used as the simulacrum for plutonium with tetravalence, and the compounds in the system Gd_2Zr_2-_xCe_xO_7 （0.0≤x≤2.0） were synthesized via a high temperature solid reaction method with Gd_2O_3 and ZrO_2 powders being used as the starting materials. Based on the collected XRD data of the gained samples, the phase and microstructural change of compounds were calculated by means of rietveld structural refinement method. The experimental results indicated that the phases of compounds were changed from pyrochlore to fluorite-type phase with the increasing x. The linear relation between a and x was discovered in the range of fluorite-type phase, which accorded with a = 0.52748 ＋ 0.00825 x （0.2≤x≤2.0）, while V= 0.14668 ＋ 0.00711 x （0.2≤x≤2.0） was also achieved.

Phase and Structure in the System Gd_(2-x)Eu_xZr_2O_7 (0.0≤x≤2.0)

Pyrochlore Gd2Zr2O7 are considered as an excellent candidate for treatment of radioactive waste forms, because of its superior physical, chemical and anti-irradiation properties. To investigate the phase and structure of pyrochlore Gd2Zr2O7 used for immobilizing Pu （Ⅲ）, trivalent europium was used as the simulacrum for plutonium with trivalence. The compounds of stoichiometry Gd2-xEuxZr2O7（0.0≤x≤ 2.0） synthesized by high temperature solid state reaction method, were analyzed with the help of XRD and Rietveld structural refinement method. The results indicated that the phases of compounds continuously kept the phase of pyrochlore under our experimental condition. The linear relation between a and x was discovered in the system of Gd2-xEuxZr2O7（0.0≤x≤ 2.0） at 1 773 K, which accorded with a = 10.538 41 ＋ 0.008 95 x, V = 1 170.373 32 ＋ 2.985 97 x.

A Semi-automatic Method Based on Statistic for Mandarin Semantic Structures Extraction in Specific Domains

This paper proposed a new method of semi-automatic extraction for semantic structures from unlabelled corpora in specific domains. The approach is statistical in nature. The extracted structures can be used for shallow parsing and semantic labeling. By iteratively extracting new words and clustering words, we get an inital semantic lexicon that groups words of the same semantic meaning together as a class. After that, a bootstrapping algorithm is adopted to extract semantic structures. Then the semantic structures are used to extract new

NeuDATool:an Open Source Neutron Data Analysis Tools,Supporting GPU Hardware Acceleration,and across-Computer Cluster Nodes Parallel

Empirical potential structure refinement is a neutron scattering data analysis algorithm and a software package.It was developed by the disordered materials group in the British spallation neutron source(ISIS)in 1980s,and aims to construct the most-probable atomic structures of disordered materials in the field of chemical physics.It has been extensively used during the past decades,and has generated reliable results.However,it implements a shared-memory architecture with open multi-processing(OpenMP).With the extensive construction of supercomputer clusters and the widespread use of graphics processing unit(GPU)acceleration technology,it is now possible to rebuild the EPSR with these techniques in the effort to improve its calculation speed.In this study,an open source framework NeuDATool is proposed.It is programmed in the object-oriented language C++,can be paralleled across nodes within a computer cluster,and supports GPU acceleration.The performance of NeuDATool has been tested with water and amorphous silica neutron scattering data.The test shows that the software can reconstruct the correct microstructure of the samples,and the calculation speed with GPU acceleration can increase by more than 400 times,compared with CPU serial algorithm at a simulation box that has about 100 thousand atoms.NeuDATool provides another choice to implement simulation in the(neutron)diffraction community,especially for experts who are familiar with C++programming and want to define specific algorithms for their analysis.

Structural and Chemical Characteristic of Tourmaline, and Mineralogy of Associated Micas from Tourmaline Bearing Quartzite of KombéII (Bafia Group, Central Africa Fold Belt);Implication on the Metamorphic Conditions

Bafia Group is part of the southernmost portion of the Central African Fold Belt (CAFB) in Cameroon. The geological feature of the group is characterized by the presence of metamorphic rocks in which tourmaline had been recognized among accessory minerals. In the present study, attention is focus on the tourmaline bearing quartzite to the southeast of Kombé II. Structure refinement shows that tourmaline is a Fe-dravite with the formula X(Na0.95[]0.05)Y(Mg2.39Fe0.61)Z(Al5.10Mg0.90)(BO3)3T[Si6O18](OH)3[(O,OH)0.88F0.12]. The Fe-dravite is hosted in a Ca-poor quartzite, which is made up, in addition to quartz and tourmaline, of biotite and muscovite. The structure of the dravites shows a low vacancy at the X site, which militates for a crystallization of the tourmaline at a high temperature > 750℃. This is in agreement with previous work which shows that the metamorphic peak in the associated biotite gneiss reaches 825℃. The R1 value of 1.24% means that the crystal structure of the tourmalines is of high quality. The genetical link between gold mineralization and tourmaline should stimulate exploration interest in the study area.

Hydrothermal Synthesis and Thermal Stability of Natural Mineral Lindgrenite

A natural mineral, lindgrenite Cu3 （ MoO4 ）2 （ OH）2, was synthesized from a mixture of sodium molybdate, copper sulfate, and morpholine in water under autogenous pressure at 170 ℃. The crystal structure of the mineral was determined and the final refinement for 791 observed reflections with Ⅰ 〉 2σ（Ⅰ） gave R1 = 0. 0205 and wR2 = 0. 0496. The thermal stability of the mineral was investigated by using TG-DTA and variable-temperature in situ X-ray diffraction（XRD） techniques. The crystalline Cu3Mo2O9 was obtained when the mineral underwent thermal dehydration at a temperature ranging from 300 to 400 ℃, and the mixture of MoO3 and CuO was formed through decomposition of Cu3Mo2O9 at a temperature ranging from 650 to 700 ℃. Therefore, the structure of the mineral was thermally unstable at above 300 ℃, suggesting that Lindgrenite was likely formed via the hydrothermal route occurring in the nature.

Role of polarization evolution in the hysteresis effect of Pb-based antiferroelecrtics

The electric field-induced irreversible domain wall motion results in a ferroelectric(FE) hysteresis. In antiferroelectrics(AFEs), the irreversible phase transition is the main reason for the hysteresis effects, which plays an important role in energy storage performance. Compared to the well-demonstrated FE hysteresis,the structural mechanism of the hysteresis in AFE is not well understood. In this work, the underlying correlation between structure and the hysteresis effect is unveiled in Pb(Zr,Sn,Ti)O_(3) AFE system by using in-situ electrical biasing synchrotron X-ray diffraction. It is found that the AFE with a canting dipole configuration, which shows a continuous polarization rotation under the electric field, tends to have a small hysteresis effect. It presents a negligible phase transition, a small axis ratio, and electric field-induced lattice changing, small domain switching. All these features together lead to a slim hysteresis loop and a high energy storage efficiency. These results offer a deep insight into the structure-hysteresis relationship of AFEs and are helpful for the design of energy storage material.

An in-depth multi-technique characterization of rare earth carbonates-RE_(2)(CO_(3))_(3)·2H_(2)O-owning tengerite-type structure

The present study has been conducted to contribute,once and for all,filling the lack of structural information for the whole class of rare earth(RE)carbonates owning the tengerite-(Y)structure.A complete structural characterization,carried out by Rietveld refinement of X-ray powder diffraction(XRD)data,was comparatively performed for the first time on several hydrated RE carbonates,having the general chemical formula RE_(2)(CO_(3))_(3)·χH_(2)O,RE=Y,Gd,Tb,Dy,Ho and Er.All samples share the same space group and lattice parameters similar to tengerite-(Y);the structures are also closely related,consisting in all cases of a three-dimensional framework of nine-fold coordinated RE atom polyhedral,linked together by carbonate ions.In addition to relatively minor changes in fractional coordinates of atom sites and corresponding interatomic distances,the only perceivable difference lies in the lattice parameters affected by the ionic radius of RE^(3+).However,in the case of Er,which has the lowest cationic radius among the analyzed RE,the stabilization of tengerite structure is at its limit condition,because the carbonate groups are heavily distorted.Furthermore,FT-IR and Raman spectra confirm the main structural features obtained by Rietveld refinements.The observed morphology of the various samples is almost the same,being characterized by the presence of bidimensional rod-like particles grouped in agglomerates,typical of tengerite crystals,thus indicating that the crystallization mechanism occurring during the hydrothermal synthesis is the same,irrespective of the involved RE cation.

Homogeneous wavelets and framelets with the refinable structure

Homogeneous wavelets and framelets have been extensively investigated in the classical theory of wavelets and they are often constructed from refinable functions via the multiresolution analysis. On the other hand, nonhomogeneous wavelets and framelets enjoy many desirable theoretical properties and are often intrinsically linked to the refinable structure and multiresolution analysis. In this paper, we provide a comprehensive study on connecting homogeneous wavelets and framelets to nonhomogeneous ones with the refinable structure. This allows us to understand better the structure of homogeneous wavelets and framelets as well as their connections to the refinable structure and multiresolution analysis.

The three-dimensional structure of trichosanthin refined at 2.7resolution

The three-dimensional structure of trichosanthin crystallizing in space group C2 has been refined at 2.7 resolution from a previously reported starting model at 3 resolution based on a solvent flattened map and the revised primary structure consisting of 247 amlno-acids.The final R-factor is 19.2% with the root mean-square deviations of 0.018 from ideal bond lengths and of 2.2° from ideal bond angles.Trichosanthin molecule is composed of two domains,the large domain consisting of 181 amino-acld residues starting from N-terminus and the small domain con- sisting of the rest of the amino-acid residues.The molecule contains eight α-helices,five β-sheets made of sixteen β-strands,and some reverse turns.It is noteworthy that some of the α-helices and β-sheets show irregular hydrogen bonding patterns.Six of the thirteen residues absolutely conserved in eleven ribosome-inactivating proteins are located in a cleft near the interface of the two domains and they are likely to be active sites.Three additional conservative residues located in the cleft region might make some functional contribution as well.

Brittle-to-ductile transition in Ti–Pt intermetallic compounds

Phase transformation changes numerous properties of materials. Ti–Pt alloys have received much interest because of high martensitic transformation temperature. However, the intrinsic brittleness of these intermetallic compounds with low crystal symmetry and complicated phase structure limit their applications,especially when composition deviates from stoichiometry ratio. By performing in situ heating high-resolution scanning transmission electron microscopy experiment and micro-mechanical testing on Ti-35 at% Pt that contained majorly Ti3Pt and αTiPt phases, it was found that precipitating herringbone twinned αTiPt islands within Ti3Pt could occur upon heating, significantly refining mixed-phase structure. The refinement of multi-intermetallic mixed-phase structure endowed brittle material with remarkable capacity for plastic deformation and strain hardening. The plastic deformation mechanisms include phase transformation upon yielding and dislocation slips during hardening, which rarely occurs in intermetallic compounds with low symmetry. The strong interaction between different deformation modes even caused nano-crystallization along slip bands. The results demonstrate that brittle-toductile transition in intermetallic compounds can be achieved by tuning mixed-phase structure through phase transformations.

Two-dimensional numerical manifold method with multilayer covers

In order to reach the best numerical properties with the numerical manifold method(NMM),uniform finite element meshes are always favorite while constructing mathematical covers,where all the elements are congruent.In the presence of steep gradients or strong singularities,in principle,the locally-defined special functions can be added into the NMM space by means of the partition of unity,but they are not available to those complex problems with heterogeneity or nonlinearity,necessitating local refinement on uniform meshes.This is believed to be one of the most important open issues in NMM.In this study multilayer covers are proposed to solve this issue.In addition to the first layer cover which is the global cover and covers the whole problem domain,the second and higher layer covers with smaller elements,called local covers,are used to cover those local regions with steep gradients or strong singularities.The global cover and the local covers have their own partition of unity,and they all participate in the approximation to the solution.Being advantageous over the existing procedures,the proposed approach is easy to deal with any arbitrary-layer hanging nodes with no need to construct super-elements with variable number of edge nodes or introduce the Lagrange multipliers to enforce the continuity between small and big elements.With no limitation to cover layers,meanwhile,the creation of an even error distribution over the whole problem domain is significantly facilitated.Some typical examples with steep gradients or strong singularities are analyzed to demonstrate the capacity of the proposed approach.