dataesr/scientific-paragraphs-categorization huggingface dataset:
The unit cell was fully optimized in order to obtain the equilibrium crystal structure. The search of the local minima adopts the Newton-Raphson procedure, with the Broyden-Fletcher-Goldfarb-Shanno (BFGS) scheme to update the Hessian. Structural parameters of the known anhydrous (calcite, aragonite, vaterite) as well as hydrous polymorphs of CaCO 3 (monohydrocalcite and Ikaite), have been evaluated with both models (Raiteri's and Xiao's). They are compared to experimental data taken from the American Mineralogist database. The absolute errors of the lattice parameters a, b, c, and equilibrium volume are displayed in Figure  1 (a, b, c, d ). We can see that for the case of calcite, the Raiteri's model reproduces better the structure with a lower error (less than 2%). However, when studying aragonite or vaterite structures and the hydrous phases (monohydrocalcite and Ikaite), our results show that the Xiao's forcefield reproduces well the structure of hydrated CaCO 3 minerals, since the deviations of the unit cell parameters are less than 3%.
The hardness measurements used a load of 200 gf and dwell times of 10 s. These measurements were taken at positions along the disc diameter separated by incremental distances of 0. 3 mm with four individual points recorded around each selected position separated from this position by distances of 0. 15 mm. These measurements were used to provide the variations of hardness across each disc together with the associated error bars recorded at the 95% level. The crystallographic texture was measured on an area of 1 × 2 mm 2 by X-ray diffraction in a Siemens goniometer system. The X-ray radiation used was cobalt Kα and seven {0002}, {1120}, {0111}, {0112}, {0113}, {1122} and {0221} incomplete pole figures were measured. The data were then analysed using the Arbitrarily Defined Cells (ADC) method with Labotex software to calculate the orientation distribution functions and the complete pole figures.
Acknowledgements Participation at NANOMAT-2012 was made possible through award  FAPESP # 2011/51245-8  under a cooperation agreement with the  University of Southampton. This work was supported by the  European Research Council  under  ERC  Grant Agreement No. 267464-SPDMETALS. One of the authors (RBF) was supported by  CNPq  under Grant Agreement No. 483077/2011-9. The authors acknowledge  D. Solas  for assistance during the X-ray diffraction texture measurements.
Bulk and film characterization The chemical composition of As 2 S 3 and Ge 25 Sb 10 Se 65 bulk glasses and films was measured using a scanning electron microscope (SEM) with an energy-dispersive X-ray analyzer (JSM 6400-Oxford Link INCA, Buckinghamshire, UK). The SEM technique was also applied to observe the morphology of the thin films using a field emission gun SEM (JSM 6301F). Optical constants of fabricated thin films were extracted from transmittance spectra recorded with a visible-near-IR spectrophotometer (PerkinElmer, Shelton, CT, USA). Linear refractive indices spectral dependencies as well as optical band gap values were also obtained from the analysis of variable angle spectroscopic ellipsometry (VASE) data measured using two ellipsometers: first one (UV-near-IR) with an automatic rotating analyzer and second one (near-mid-IR) exploiting rotating compensator (both J.
X-ray reflectometry and x-ray photoelectron spectroscopy X-ray reflectometry (XRR) analyses were performed using a 4-circle high resolution diffractometer (D8 DISCOVER Bruker AXS, Karlsruhe, Germany), equipped with a parallel beam Cu Kα1 radiation and operated in θ-2θ geometry. The measurements were recorded within the angular range of 0-6° (2θ) using a knife-edge located at 80 μm from the sample surface. The XRR scans were analyzed using the Bruker LEPTOS 6. 02 software package (Bruker AXS, Karlsruhe, Germany) for modeling and fitting the thickness, density, and roughness. A Kratos Axis Ultra X-ray Photoelectron Spectrometer was used to characterize the top surface of Ge-Sb-Se films using monochromatic Al Kα X-rays (1486. 6 eV, 12 kV -20 mA). Survey scans were recorded over the entire binding energy (BE) range using the constant pass energy of 80 eV and energy steps of 500 meV.
The intensity ratio of the bands at ~200 and 215 cm -1 is slightly different at a lower pressure; this qualitatively means that [GeSe 4/2 ] tetrahedra are connected by edges to a less extent  [21, [33] [34] [35]. This analysis is basically analogous to that of glass presenting a comparable selenium deficit (Fig. 4(a) ). Finally, Raman data show that the increase in the sputtering pressure leads to a film structure closer to similar bulk glass composition (Ge 25 Sb 10 Se 65 ) even if defects like Ge-Ge, Sb-(Ge,Sb) and Se-Se entities seem to be slightly more present. X-ray photoelectron spectroscopy is used to describe bonding arrangement at the surface of Ge-Sb-Se layers, which could interact with sputtered golden films and influence the formation of golden nanoparticles. XPS data analysis is illustrated in Figs.
ACKNOWLEDGMENTS Author,  Abhishek Tiwari  would like to acknowledge  French Embassy and French Regional Council of Limousin  for their scholarship during his study at  ENSCI, Limoges, France. Abhishek Tiwari designed and performed the experiments and wrote the paper. Kévin Boussois  and  Philippe Blanchart  helped with a few samples. David Stanley Smith  and  Benoît Nait-Ali  directed the research.
Measurements of lattice strains in directions both parallel and transverse to the loading axis were made. To characterize with accuracy the plastic anisotropy at the mesoscopic level, diffraction data were collected over 15 different {hk. l} reflections at various load levels. This provided a comprehensive data set to test the scale transition model developed for this study. A modification concerning the selection of active slip systems was made for the present model, and a different formulation of the crystal plasticity was applied. This algorithm is much faster and resolves the problem of ambiguous selection of slip systems. The theoretical strains are compared with the experimental results obtained by neutron diffraction. The results predicted by the SC model are discussed. In particular, twinning mode is treated as a directional deformation system, and the reorientation by slip and twinning is taken into account in the calculations.
The load frame was rotated in such a way that the loading axis was parallel to the scattering vector, i. e. , bisecting the angle between the incident and the diffracted beam, making available the measurement of lattice strains in the loading direction (denoted LD). A gauge volume of $3 Â 3 Â 3 mm 3 including beam divergence was defined by the primary and secondary instrument slits. The macroscopic strain was determined concurrently using an extensometer that spanned the irradiated region. Raw data were analysed using the LAMP software  [19]  allowing the peak parameters to be obtained for each reflection. In particular, peak positions were determined by fitting the experimental data by a Gaussian function with a linear background. Additional neutron diffraction measurements were performed on the ENGIN-X beamline at the ISIS facility, Rutherford Appleton Laboratory (Didcot, UK)  [20] , using a 50 kN Instron testing machine.
It only can provide some degree of stress relaxation in the parent grains. This point is discussed in Section 4. Once L is known, by specifying an overall stress or strain increment, the rate of strain at the grain level _ e II can be determined, and other variables characterizing grain evolution and depending on _ e II can be calculated. The calculations are performed up to a given total strain e I and then, an elastic unloading of the sample is performed in the last step ðr I ! 0Þ. The mesoscopic elastic strain tensor e IIe is determined for each grain when r I = 0. Then, heðhk:lÞ V d i is calculated for each analysed plane and compared with experimental data obtained by neutron diffraction. A subset of the total population of grains used in the EPSC model is identified for each diffracting family defined by the condition of having an (hk.
The longitudinal lattice strains were measured using the ENGIN-X and SALSA spectrometers. For the transverse lattice strains, owing to the allocated neutron beam time limitations, the experiment was only performed on the ENGIN-X beamline at the ISIS facility. Concerning the longitudinal lattice strains, similar values are observed between the two measured data sets except for {11. 2} //. With the TOF diffraction measurements, compressive residual intergranular strains ($À500 le) are observed, whereas the {11. 2} // orientation, with the SALSA beamline shows residual strain values ranging from À31 to À131 le. Despite this difference, a similar trend is observed for this orientation, which accumulates a compressive strain. In this particular case, the diffraction averaging over different detector areas on ENGIN-X (28 Â 42°ENGIN-X detector windows) and on SALSA (5 Â 5°) does not appear to be a significant factor in the evolution of lattice strain.
Conclusions The mechanical behaviour of a commercially pure titanium alloy was studied during uniaxial loading, taking into account the initial texture, the elastic and plastic anisotropies, slip and twin processes, work-hardening behaviour and texture evolution. The present study highlights the usefulness of polycrystal models to explore the active deformation mechanisms in hexagonal alloys and the role that these mechanisms play in the global behaviour. To understand how internal strains evolve for textured material, a consistent data set (15 different reflections measured along the straining and TD for seven macroscopic prestrains) concerning the behaviour of a group of grains from a representative volume was obtained. These neutron experiments provide a comprehensive data set for testing the scale transition model developed for this study.
Acknowledgements The authors thank the ISIS and  ILL Neutron Facilities scientific committees  for the allocated experimental days on the SALSA (experiment  1-02-30 , ILL, France), Engin-X and  GEM  (experiment  RB1010055 , ISIS, UK) instruments. In particular,  J. Kelleher ,  W. Kockelmann  and  T. Pirling  are gratefully thanked for fruitful discussions and support.
The slide was mounted on Metamorph software (Universal Imaging) driven temperature-controlled (Life Imaging Services) Zeiss 200M inverted microscope. Images were recorded at 630-fold magnification using CoolSNAP HQ camera (Princeton Instruments), in phase contrast and in fluorescence (50% neutral density filter on a 100 W Fluo-Arc Hg-vapor lamp (Zeiss) regulated to 100% power) at wavelength of 500 nm during 20 seconds of exposure time. The images were analyzed by using Image J public domain software. The number of cells with MutL-CFP foci was counted manually. A total of 5000-6000 cells were examined for the wild type and MutH deficient E. coli in the absence of Tig and DnaK chaperones. 10. 000 cells were examined for wild type and MutH deficient E. coli over-expressing Tig, GroEL/ES and DnaK.
Acknowledgments M. R. thanks  Jean-Noe ¨l Thorel  for his support and  R. E. Wagner  for improving the manuscript. Some of the strains listed in Table S2 were obtained from  Keio Collection NBRP-E. coli at NIG Kyoto Japan. Special thanks go to  Marina Elez  for providing the MutL-CFP fusion strain, to  Bertil Gummesson  from  Thomas Nystrom lab  for the gift of E. coli strains used to construct AK strains and  Susan M. Rosenberg  for the ingredients of the b-galactosidase assay. We thank  Ms. Tea Copic  for technical assistance and  Mr. Mikula Radman  with his assistance with the graphics.
95 software  [32]. Biofilm samples were gathered by scraping the upper surface of the cobbles with a scalpel and a toothbrush. Scraped cobbles were photographed and the area of the surface from which biofilm had been removed (clearly visible on the cobble) was measured (ImageJ software, version 1. 38  [33] ), to obtain data per area unit. Further processing of these samples to obtain rotifer densities, biofilm AFDM, pigment quantifications by HPLC and MPB community composition was detailed in Majdi et al. [6, 8]. For rotifer pigments analyses, three additional cobbles were collected on each sampling occasion. Biofilm was collected as described above and immediately preserved within liquid N 2. Instant freezing minimizes gut content egestion  [34]. These frozen samples were then stored at -80°C until rotifer sorting for gut pigment analyses.
, Santa Clara, CA, USA). The mobile phase was prepared and programmed according to the analytical gradient protocol described in Barlow et al  [36]. Pigment separation was performed through a C8, 5 µm column (MOS-2 HYPERSIL, Thermo Fisher scientific inc. , Waltham, MA, USA). The diode array detector was set at 440 nm to detect carotenoids, at 665 nm for chlorophylls and pheopigments  [37]. Data analysis was performed using ChemStation software (version A. 10. 02, Agilent technologies inc. ). Pigments were identified by comparing their retention time and absorption spectra with those of pure standard pigments (DHI LAB products, Hørsholm, Denmark). Each pigment concentration was calculated by relating the peak area of its chromatogram with the corresponding area of calibrated standard. Fucoxanthin and chlorophyll a pigments that were spectrally similar but did not have the same retention time as standards were designated "like-pigments", and were quantified using the response factor obtained from standards.
Rotifer dry mass and ingestion rates For each rotifer sample, 100 individuals to be isolated for gut pigment measurement were randomly measured, with ImageJ software. Rotifer individual wet mass (WM), was calculated from biometric conversion of their body dimensions and dry mass converted from WM, as follows  [9]  : WM = 0. 26LW 2 ×1. 028; DM = 0. 1WM. To calculate ingestion rates of organisms from their gut contents, gut passage times (GPT) are required. Such data are very rare for meiobenthic rotifers. Only one study provides an indication about the gut passage time (GPT) of two species of sessile benthic rotifers: > 30 min  [38]. However, some values of GPT are given for planktonic rotifers showing that it is variable among species (from 16 to 50 min) and also for one species under experimental conditions (from 30 to 45 min)  [38].
Thus, we also looked at the distribution of the pigmented items within the body of the rotifers using confocal laser microscopy. We specifically verified the form and the positioning of the fluorescent objects within the bdelloid bodies in order to see if these corresponded to the ingested algae or were positioned close to the body border, as would be expected from phytobionts. Five bdelloid rotifers sorted from freshly thawed biofilm samples were mounted on slides and photographed under a Leica TCS SP2 confocal laser scanning microscope (CLSM), with 488-nm laser emission and 665-nm fluorescence record (i. e. typical Chl a fluorescence signature). Rotifer axial profiles were scanned with a slice step of 2 µm. Using ImageJ software, we measured the area, corrected total cell fluorescence (CTCF) and circularity of fluorescent objects (FO) detected on the centremost slice.
FO were also localised regarding their distance to the nearest rotifer body border. This distance was corrected regarding rotifer maximum radius. The frequency distribution of FO was fitted using χ 2 test. The correlations between FO characteristics and their relative distance to the nearest rotifer body border were explored through multiple linear correlations. These tests were performed using STATISTICA software (version 8. 0, Statsoft inc. , Tulsa, OK, USA).
ACKNOWLEDGMENTS The authors gratefully acknowledge  Spanish Government  for financial support under the Projects  MAT2007-66129 ,  MAT-2010-20441-C02 ,  MAT-2010-16116 , and  TEC2011-28076-C02-02 , and  Generalitat Valenciana  under the projects Prometeo/2011-035 and  ISIC/2012/008 ,  Institute of Nanotechnologies for Clean Energies of the Generalitat Valenciana. The authors, D. N. Montenegro ,  V. Hortelano , and V. Sallet thank specially to Spanish MICINN, the  European Social Fund (ESF)  and  Universitat de Valencia , respectively, for the financial support.
In the nonproportional cyclic loading, the recorded additional hardening compared to that induced by proportional one is generally attributed to the slip system multiplication. This means that the cyclic hardening behavior appears to be strongly dependent on the applied loading path. From a theoretical point of view, this additional-hardening phenomenon can be modeled either using classical macroscopic phenomenological approach (e. g. ,  [3, [9] [10] [11] [12] [13] ), or employing the micromechanical (micro-macro) approach such as self-consistent methods (for example,  [1, [14] [15] [16] [17] [18] [19] [20] [21] ). The particular aspect which should be emphasized is that the macroscopic phenomenological approach requires often more constitutive equations and more material parameters. Therefore, for a reliable prediction with a large domain of validity (loading, temperature, environmental conditions) for a given material, experimental databases become so important that it may be practically impossible to be conducted since their realization is too hard and tedious.
There are ten material parameters which require identification. First, Young's modulus is directly determined using the experimental database and Poisson's ratio is initially defined by having an almost standard value of 0. 3 for the metals. Then, it is assumed, for the sake of simplicity, that the overall elasticity constants k and l are thus equal to these of granular ones k I and l I , respectively, due to the isotropic elasticity assumption. All the grains have the same values of the k I and l I constants. Thus, they are computed from the overall Young's modulus and Poisson's ratio using the classical elasticity relations. Although the model is a viscoplastic type, one can practically identify the plastic behavior by minimizing the viscosity effect. This can be made by choosing a high value of viscous exponent z s and a low value of the coefficient K s.
4 Application to Aluminum Alloy 2024 4. 1 Determination of the Model Constants. The constitutive equations of the model are programmed into a computer code. Experimental databases of uniaxial cyclic (TC) and biaxial (TT90 and Fly) of the alloy are employed to calibrate the model parameters. The identification of parameters is performed using an initially random crystal distribution of 400 grains. The.
Such off-stoichiometries were observed before for chalcopyrite thin-film surfaces and have been attributed to the formation of Cu-poor 1:3:5  [20] -  [22]  or 1:5:8  [23]  surface phases or, for epitaxial film surfaces, to a Cu-depleted surface possibly due to a surface reconstruction  [24]. Considering the small changes in the CIS formation process variables (listed in Table  I ), it is not very likely that they are 1 For the fits, the software fityk (version 0. 8. 2, http://fityk. nieto. pl/ described in detail in  [17]  was employed, using Voigt profiles similarly defined as in  [18]. The ratio of the Lorentzian and Gaussian widths was allowed to change freely in the fit procedure; the best fit was achieved for a ratio of ∼ 1. exclusively responsible for the observed pronounced intrinsic variation of the [In]/[Cu] surface ratio.
The present study concerns the optimization of the Fe-Y and Ni-Sc systems by the help of the CALPHAD (CALculation of Phase Diagram) method, taking into account the available experimental results about phase equilibria and thermodynamic properties. The excess terms of the Gibbs energy of the solution phases (liquid, b. c. c. , f. c. c. and h. c. p. )  were assessed with the recent exponential temperature dependence of the interaction energies by Kaptay and compared with the linear dependence by Redlich-Kister. Furthermore, the computer program Thermo-Calc allows to obtain estimated data for experimentally undetermined thermodynamic properties and to compare the computed phase diagrams with those already published.
Oxygen permeability test The oxygen permeability tests were performed using an Oxysense 4000B device equipped with a film permeation chamber. All experiments were performed at 23 C and 50% relative humidity. The permeation chamber consists of a cylinder divided into two parts by the investigated film. One of these is instrumented with a UV sensor sensitive to the oxygen ratio. This second chamber is purged with nitrogen while the other is open to air. The experimental procedure consists of monitoring the oxygen uptake with time. Oxysense OTR software uses this oxygen evolution to determine the oxygen transmission rate (OTR). As the OTR value is relative to both thickness and partial pressure between rich and poor oxygen atmospheres, results were normalized using Equation (3)  [26, 27] : OP ¼ OTR Â e DP ( 3 ) where OP is the oxygen permeability coefficient (mL m À1.
Rheological measurements Oscillatory shear measurements were performed using a controlled stress Rheometer (Rheometer Anton Paar MCR 301) equipped with parallel plates of 25 mm diameter. Sample disks were vacuum dried at 60 C for 24 hours prior to testing. Samples were characterized at 175 C and all measurements were carried out in air. All rheometrical data obtained within 20 min were shown to be reproducible within AE5%.
Acknowledgements The authors are grateful to  EGIDE  through the  TASSILI program   12 MDU 871  for its financial support in this collaborative project. The authors are also pleased to express their grateful acknowledgements to  Dr. Isabelle Pillin ,  Dr. Abdelkader Bendahou ,  Anthony Magueresse ,  Antoine Kervoelen  and  Solenn Corre  for their help in the experimental work.
5550(4) Å;  = 106. 02(5) ∘ ;  = 98. 62(5) ∘ ;  = 102. 08(5) ∘ , and  = 3387(1) Å3. Crystals were very sensitive to air and moisture. They were fished out under neutral atmosphere or under oil using a nylon loop and immediately cryocooled in liquid nitrogen. Diffraction data were collected at  = 143 K on a Mar345 Image Plate detector (3 ∘ < 2 < 52 ∘ ) using the Mo K wavelength in the rotation method (180 steps of one degree per frame). Diffraction data were processed with the HKL package  [16]  (22696 recorded reflections; redundancy ∼ 2;  symm = 0. 028; completeness 92%). No absorption correction was applied. The final data set was reformatted for structure determination and refinement using the SHELXS/L programs  [17]. The structure was solved in centrosymmetric P-1 space group by direct methods.
Cell cytoplasm was observed in red color, whereas the nucleus appears as a darker central region. In the case of grafted films, the film surface is totally covered by cells, which look better spread in comparison with the non-grafted film. Cell surface area for both grafted and nongrafted films was calculated taking 7 cells in the TPEF images in each case. Data were expressed as mean value ± s. d. and a high statistical degree of significance was obtained comparing cells surface area for both grafted and non grafted films (***p ≺ 0. 001). For grafted films, the cells surface was (3490. 45±445) μm 2 /cell, whereas, cells surface was about (2014. 81±366) μm 2 /cell in the case of nongrafted films (Fig. 5 ). This clearly indicates that the cell spreading was better in the case of grafted films, which leads to a better cell adhesion, as previously observed by the authors in other pNaSS grafted titanium  [26, 27].
Acknowledgments This research was partly supported by the  Région Provence Alpes Côte dAzur  and by the  French Agence Nationale de la Recherche  under contract no. ANR-10-INBS-04-01  France Bio Imaging. The authors thank useful discussions on fluorescence microscopy with  Dr. Herv Rigneault  and  Dr. Patrick Ferrand  ( Institut Fresnel Mosaic, Marseille, France ).