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Journal articles on the topic 'Refinement factor'

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Published: 3 June 2025

Last updated: 31 July 2025

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1

Bach, E., J. Driscoll, and J. Shallit. "Factor Refinement." Journal of Algorithms 15, no. 2 (1993): 199–222. http://dx.doi.org/10.1006/jagm.1993.1038.

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2

Dittrich, B., J. J. McKinnon, and J. E. Warren. "Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures." Acta Crystallographica Section B Structural Science 64, no. 6 (2008): 750–59. http://dx.doi.org/10.1107/s0108768108032163.

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Three L-hydroxylysine structures have been determined at 100 K by single-crystal X-ray diffraction. High-resolution data using either a laboratory or synchrotron source were collected and subjected to invariom- and independent atom-model (IAM) refinements. Anisotropic displacement parameters (ADPs) obtained from invariom refinement were compared (i) with results from a full multipole and (ii) with an IAM high-order refinement. Differences were visualized with the program PEANUT and were complemented by quantitative results from a Hirshfeld test. Influences of scale factor differences, and of r

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3

Buchmann, Johannes, and Friedrich Eisenbrand. "On factor refinement in number fields." Mathematics of Computation 68, no. 225 (1999): 345–51. http://dx.doi.org/10.1090/s0025-5718-99-01023-6.

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4

Brünger, A. T. "Extension of molecular replacement: a new search strategy based on Patterson correlation refinement." Acta Crystallographica Section A Foundations of Crystallography 46, no. 1 (1990): 46–57. http://dx.doi.org/10.1107/s0108767389009633.

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A new search strategy is presented to obtain initial phases for single-crystal diffraction data by molecular replacement. It consists of carrying out 'Patterson refinements' of a large number of the highest peaks of a rotation function. The target function for Patterson refinement is proportional to the negative correlation coefficient between the squared amplitudes of the observed and the calculated normalized structure factors. If the root-mean-square difference between the search model and the crystal structure is within the radius of convergence of the minimization procedure employed, the

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5

Midgley, Laura, Luc J. Bourhis, Oleg V. Dolomanov, et al. "Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement." Acta Crystallographica Section A Foundations and Advances 77, no. 6 (2021): 519–33. http://dx.doi.org/10.1107/s2053273321009086.

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When calculating derivatives of structure factors, there is one particular term (the derivatives of the atomic form factors) that will always be zero in the case of tabulated spherical atomic form factors. What happens if the form factors are non-spherical? The assumption that this particular term is very close to zero is generally made in non-spherical refinements (for example, implementations of Hirshfeld atom refinement or transferable aspherical atom models), unless the form factors are refinable parameters (for example multipole modelling). To evaluate this general approximation for one s

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6

Lübben, Jens, Claudia M. Wandtke, Christian B. Hübschle, Michael Ruf, George M. Sheldrick, and Birger Dittrich. "Aspherical scattering factors for SHELXL – model, implementation and application." Acta Crystallographica Section A Foundations and Advances 75, no. 1 (2019): 50–62. http://dx.doi.org/10.1107/s2053273318013840.

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A new aspherical scattering factor formalism has been implemented in the crystallographic least-squares refinement program SHELXL. The formalism relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron-density distribution due to chemical bonding and lone pairs. Asphericity contributions were derived from the electron density obtained from quantum-chemical density functional theory computations of suitable model compounds that contain particular chemical environments, as defined by the invariom formalism. Thanks to a

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7

BRUNGER, A. T., J. KURIYAN, and M. KARPLUS. "Crystallographic R Factor Refinement by Molecular Dynamics." Science 235, no. 4787 (1987): 458–60. http://dx.doi.org/10.1126/science.235.4787.458.

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8

Høier, R., C. R. Birkeland, R. Holmestad, and K. Marthinsen. "Three-phase structure invariants and structure factors determined with the quantitative convergent-beam electron diffraction method." Acta Crystallographica Section A Foundations of Crystallography 55, no. 2 (1999): 188–96. http://dx.doi.org/10.1107/s0108767398008903.

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Quantitative convergent-beam electron diffraction is used to determine structure factors and three-phase structure invariants. The refinements are based on centre-disc intensities only. An algorithm for parameter-sensitive pixel sampling of experimental intensities is implemented in the refinement procedure to increase sensitivity and computer speed. Typical three-beam effects are illustrated for the centrosymmetric case. The modified refinement method is applied to determine amplitudes and three-phase structure invariants in noncentrosymmetric InP. The accuracy of the results is shown to depe

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9

Kelly, J. A., and T. O. Yeates. "Macromolecular anisotropic temperature-factor refinement with strict constraints." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (1996): C87. http://dx.doi.org/10.1107/s0108767396095633.

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10

Lunin, V. Yu, and T. P. Skovoroda. "Frequency-restrained structure-factor refinement. I. Histogram simulation." Acta Crystallographica Section A Foundations of Crystallography 47, no. 1 (1991): 45–52. http://dx.doi.org/10.1107/s0108767390010042.

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11

Zuo, J. M., and J. C. H. Spence. "Automated structure factor refinement from convergent-beam patterns." Ultramicroscopy 35, no. 3-4 (1991): 185–96. http://dx.doi.org/10.1016/0304-3991(91)90071-d.

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12

SPIELMAN, DANIEL A., SHANG-HUA TENG, and ALPER ÜNGÖR. "PARALLEL DELAUNAY REFINEMENT: ALGORITHMS AND ANALYSES." International Journal of Computational Geometry & Applications 17, no. 01 (2007): 1–30. http://dx.doi.org/10.1142/s0218195907002227.

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We present a parallel Delaunay refinement algorithm for generating well-shaped meshes in both two and three dimensions. Like its sequential counterparts, the parallel algorithm iteratively improves the quality of a mesh by inserting new points, the Steiner points, into the input domain while maintaining the Delaunay triangulation. The Steiner points are carefully chosen from a set of candidates that includes the circumcenters of poorly-shaped triangular elements. We introduce a notion of independence among possible Steiner points that can be inserted simultaneously during Delaunay refinements

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13

Dittrich, B., C. B. Hübschle, J. J. Holstein, and F. P. A. Fabbiani. "Towards extracting the charge density from normal-resolution data." Journal of Applied Crystallography 42, no. 6 (2009): 1110–21. http://dx.doi.org/10.1107/s0021889809034621.

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The limiting factor for charge-density studies is crystal quality. Although area detection and low temperatures enable redundant data collection, only compounds that form well diffracting single crystals without disorder are amenable to these studies. If thermal motion and electron density ρ(r) were de-convoluted, multipole parameters could also be refined with lower-resolution data, such as those commonly collected for macromolecules. Using the invariom database for first refining conventional parameters (x,y,zand atomic displacement parameters), de-convolution can be achieved. In a subsequen

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14

Yang, Lin, Lu Wang, and Mei Yang. "The Influencing Factor of MgAl2O4 on Heterogeneous Nucleation and Grain Refinement in Al Alloy Melts." Materials 13, no. 1 (2020): 231. http://dx.doi.org/10.3390/ma13010231.

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Grain refinement using oxide additions is commercially feasible and ecofriendly. MgAl2O4 has a lattice structure similar to Al and small lattice misfits with Al, and it can be an effective nucleation core when it meets certain conditions. In this paper, the influencing factor of MgAl2O4 on heterogeneous nucleation and grain refinement in Al alloys was reviewed in terms of physical force, mass percent, particle size and distribution, heating temperature and duration, interface matching, lattice distortion, and chemical reactions at the liquid/solid interfaces. The existence of in situ MgAl2O4 w

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15

Lunin, V. Yu, and E. A. Vernoslova. "Frequency-restrained structure-factor refinement. II. Comparison of methods." Acta Crystallographica Section A Foundations of Crystallography 47, no. 3 (1991): 238–43. http://dx.doi.org/10.1107/s0108767390013526.

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16

Utgikar, V. P., J. Vijaykumar, and K. Thyagarajan. "Refinement of motivity factor in comparison of transportation fuels." International Journal of Hydrogen Energy 36, no. 5 (2011): 3302–4. http://dx.doi.org/10.1016/j.ijhydene.2010.12.097.

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17

Afonine, Pavel, Vladimir Y. Lunin, and Alexandre Urzhumtsev. "MLMF: least-squares approximation of likelihood-based refinement criteria." Journal of Applied Crystallography 36, no. 1 (2003): 158–59. http://dx.doi.org/10.1107/s0021889802021738.

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A quadratic approximation of the maximum-likelihood criterion is defined by a target value for every calculated structure-factor magnitude and the corresponding weight. These values can be estimated using the experimental structure-factor magnitudes and general information about the model imperfection. The programMLMFprovides a user with these weights and target values. The obtained quadratic approximation allows one to carry out a kind of maximum-likelihood refinement by means of any least-squares refinement suite.

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18

Coelho, A. A., P. A. Chater, and A. Kern. "Fast synthesis and refinement of the atomic pair distribution function." Journal of Applied Crystallography 48, no. 3 (2015): 869–75. http://dx.doi.org/10.1107/s1600576715007487.

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A fast method for calculating the atomic pair distribution function is described in the context of performing refinements of structural models. Central to the speed of synthesis is the approximation of Gaussian functions of varying full widths at half-maximum using a narrower Gaussian with a fixed full width at half-maximum. The initial Gaussians are first laid down as delta functions which are then convoluted with the narrower Gaussian to form the final pattern. The net result is an algorithm, which has been included in the Rietveld refinement computer programTOPAS, that synthesizes and refin

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19

Capelli, Silvia C., Hans-Beat Bürgi, Birger Dittrich, Simon Grabowsky, and Dylan Jayatilaka. "Hirshfeld atom refinement." IUCrJ 1, no. 5 (2014): 361–79. http://dx.doi.org/10.1107/s2052252514014845.

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Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-madeab initioquantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustratedviathe example of c

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20

Zhao, Lili, Liping Wang, Lei Wang, et al. "Synergistic effects of Y and Nd on grain refinement of Mg-Y-Nd-Al alloy." Materials Research Express 9, no. 2 (2022): 026503. http://dx.doi.org/10.1088/2053-1591/ac4eba.

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Abstract In this study, the synergistic effects of Y and Nd on the grain refinement of the as-cast Mg-Y-Nd-Al alloy was investigated by varying Y and Nd contents while fixing their total content (Y + Nd) at 7%. When the contents of Y and Nd were 3% and 4%, respectively, the refinement was most effective and the smallest grain size of 49 ± 5 μm was achieved. The grain refinement process was primarily controlled by the heterogeneous nucleation and the growth restriction factor (Q value). Y could only form Al2RE phase with Al, while both Al2RE and Al11RE3 were formed between Nd and Al. The Al2RE

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21

Rice, Luke M., Yousif Shamoo, and Axel T. Brünger. "Phase Improvement by Multi-Start Simulated Annealing Refinement and Structure-Factor Averaging." Journal of Applied Crystallography 31, no. 5 (1998): 798–805. http://dx.doi.org/10.1107/s0021889898006645.

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Macromolecular crystallography increasingly pushes the limits of the size and complexity of the molecules and assemblies under study. Conformational variability in these assemblies frequently results in limited diffraction or in poorer phase information than that typically obtained from smaller macromolecules. Current methods for solving and refining crystal structures often perform poorly under these adverse conditions and thus new methods must be developed. Atomic-model refinement is particularly sensitive to the low information content of limited diffraction data. Here a multi-start procedu

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22

Wolny, Janusz, Ireneusz Buganski, Pawel Kuczera, and Radoslaw Strzalka. "Pushing the limits of crystallography." Journal of Applied Crystallography 49, no. 6 (2016): 2106–15. http://dx.doi.org/10.1107/s160057671601637x.

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A very serious concern of scientists dealing with crystal structure refinement, including theoretical research, pertains to the characteristic bias in calculatedversusmeasured diffraction intensities, observed particularly in the weak reflection regime. This bias is here attributed to corrective factors for phonons and, even more distinctly, phasons, and credible proof supporting this assumption is given. The lack of a consistent theory of phasons in quasicrystals significantly contributes to this characteristic bias. It is shown that the most commonly used exponential Debye–Waller factor for

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23

Alzer, Horst, and Stamatis Koumandos. "A NEW REFINEMENT OF YOUNG'S INEQUALITY." Proceedings of the Edinburgh Mathematical Society 50, no. 2 (2007): 255–62. http://dx.doi.org/10.1017/s0013091504000744.

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AbstractA classical theorem due to Young states that the cosine polynomial$$ C_n(x)=1+\sum_{k=1}^{n}\frac{\cos(kx)}{k} $$is positive for all $n\geq1$ and $x\in(0,\pi)$. We prove the following refinement. For all $n\geq2$ and $x\in[0,\pi]$ we have$$ \tfrac{1}{6}+c(\pi-x)^2\leq C_n(x), $$with the best possible constant factor$$ c=\min_{0\leq t\lt\pi}\frac{5+6\cos(t)+3\cos(2t)}{6(\pi-t)^2}=0.069\dots. $$

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24

Dhillon, Jagmandeep S., P. Omara, E. Nambi, et al. "Hand Planter for the Developing World: Factor Testing and Refinement." Agrosystems, Geosciences & Environment 1, no. 1 (2018): 1–6. http://dx.doi.org/10.2134/age2018.03.0002.

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25

Wu, Kai, Wei Ni, J. Andrew Zhang, Ren Ping Liu, and Y. Jay Guo. "Refinement of Optimal Interpolation Factor for DFT Interpolated Frequency Estimator." IEEE Communications Letters 24, no. 4 (2020): 782–86. http://dx.doi.org/10.1109/lcomm.2019.2963871.

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26

Paciorek, W. A., and D. Kucharczyk. "Structure-factor calculations in refinement of a modulated crystal structure." Acta Crystallographica Section A Foundations of Crystallography 41, no. 5 (1985): 462–66. http://dx.doi.org/10.1107/s0108767385000988.

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27

Zuo, J. M. "Automated structure-factor refinement from convergent-beam electron diffraction patterns." Acta Crystallographica Section A Foundations of Crystallography 49, no. 3 (1993): 429–35. http://dx.doi.org/10.1107/s010876739201095x.

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28

Tronrud, D. E. "Knowledge-Based B-Factor Restraints for the Refinement of Proteins." Journal of Applied Crystallography 29, no. 2 (1996): 100–104. http://dx.doi.org/10.1107/s002188989501421x.

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29

Paciorek, W. A., and I. Uszynski. "An efficient algorithm for incommensurate structure refinement." Journal of Applied Crystallography 20, no. 1 (1987): 57–59. http://dx.doi.org/10.1107/s0021889887087120.

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A least-squares algorithm to refine incommensurate structures in the framework of (3 + 1)-dimensional crystallographic symmetry is described in some detail. It is applicable to the cases of occupational and/or harmonic displacive modulation. Compact analytical expressions for the structure factor and its partial derivatives well suited for structure refinement by the least-squares method have been obtained. The efficiency of the algorithm is discussed.

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30

Niaz, Akbar, and Muhammad Mudassir Ahmad Alwi. "Microstructure Refinement or Increased Copper Solubility: Factors That Contribute to the Pitting Corrosion Tendency in Aluminum–Copper Alloys." Surfaces 8, no. 1 (2025): 9. https://doi.org/10.3390/surfaces8010009.

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Aluminum–copper alloys are commonly used in the aerospace industry due to their low density and high strength. Pitting corrosion is the major problem of Al-Cu alloys due to the presence of largely separated electrochemical potential difference phases. Microstructure refinement and phase homogenization of the alloys are believed to be the factors that contribute to decreasing the galvanic coupling between phases, hence decreasing the pitting tendency. In this work, we investigate whether microstructure refinement is the only factor that contributes to pitting or whether some other factors are i

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31

Dittrich, B., P. Munshi, and M. A. Spackman. "Redetermination, invariom-model and multipole refinement of L-ornithine hydrochloride." Acta Crystallographica Section B Structural Science 63, no. 3 (2007): 505–9. http://dx.doi.org/10.1107/s0108768107014838.

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The structure of L-ornithine hydrochloride, C5H13N2O_2^+Cl−, has been redetermined at 100 K by single-crystal X-ray diffraction within a project that aims to generate accurate bond-distance restraints for the invariom refinement of proteins. The high-resolution data were subject to an invariom and a multipole refinement, and the resulting electron densities on a grid were compared. Improvements in the conventional R factor obtained by multipole modelling were smaller than in other structures containing solely the elements CHNO owing to Cl core scattering. Cruickshank's diffraction-component pr

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32

Heusner, Manuel, Martin Wehrle, Florian Pommerening, and Malte Helmert. "Under-Approximation Refinement for Classical Planning." Proceedings of the International Conference on Automated Planning and Scheduling 24 (May 11, 2014): 365–69. http://dx.doi.org/10.1609/icaps.v24i1.13678.

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A general and important problem of search-based planning techniques is the state explosion problem, which is usually tackled with approaches to reduce the branching factor of the planning task. Such approaches often implicitly exploit the observation that the number of available operators is higher than the number of operators that are actually needed to find a plan. In this paper, we propose a simple, but general under-approximation refinement framework for satisficing planning that explicitly exploits this observation. Our approach iteratively searches for plans with operator subsets, which

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33

Chodkiewicz, Michał Leszek, Magdalena Woińska, and Krzysztof Woźniak. "Hirshfeld atom like refinement with alternative electron density partitions." IUCrJ 7, no. 6 (2020): 1199–215. http://dx.doi.org/10.1107/s2052252520013603.

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Hirshfeld atom refinement is one of the most successful methods for the accurate determination of structural parameters for hydrogen atoms from X-ray diffraction data. This work introduces a generalization of the method [generalized atom refinement (GAR)], consisting of the application of various methods of partitioning electron density into atomic contributions. These were tested on three organic structures using the following partitions: Hirshfeld, iterative Hirshfeld, iterative stockholder, minimal basis iterative stockholder and Becke. The effects of partition choice were also compared wit

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34

Joosten, Robbie P., Krista Joosten, Garib N. Murshudov, and Anastassis Perrakis. "PDB_REDO: constructive validation, more than just looking for errors." Acta Crystallographica Section D Biological Crystallography 68, no. 4 (2012): 484–96. http://dx.doi.org/10.1107/s0907444911054515.

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Developments of the PDB_REDO procedure that combine re-refinement and rebuilding within a unique decision-making framework to improve structures in the PDB are presented. PDB_REDO uses a variety of existing and custom-built software modules to choose an optimal refinement protocol (e.g. anisotropic, isotropic or overall B-factor refinement, TLS model) and to optimize the geometry versus data-refinement weights. Next, it proceeds to rebuild side chains and peptide planes before a final optimization round. PDB_REDO works fully automatically without the need for intervention by a crystallographic

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35

Xiong, Shu Tao, Fu Sheng Pan, Bin Jiang, and Xiao Ke Li. "The Effects of Al-Ca Compounds on Grain Refinement of Mg-Ca Alloys." Materials Science Forum 686 (June 2011): 348–54. http://dx.doi.org/10.4028/www.scientific.net/msf.686.348.

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In the present work, Al-Ca metallic compound was prepared in Mg-Ca alloys and the effects of Al-Ca metallic compound and different Al/Ca values on the grain refinement of Mg-Ca alloys were investigated by scanning electron microscopy and X-ray diffraction, and the mechanism of grain refinement of Mg-Ca alloys was discussed. The results showed that the grain size of Mg-0.5Ca alloy was obviously reduced from 550μm to 230μm due to the addition of Al. Al2Ca phase existed in these alloys and its morphology evolved from granular to rod-like. It is regarded as the main factor for the grain refinement

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36

Ali, Md Mohsin, Marc Moreno Maza, and Yuzhen Xie. "On the Factor Refinement Principle and its Implementation on Multicore Architectures." Journal of Physics: Conference Series 385 (October 15, 2012): 012015. http://dx.doi.org/10.1088/1742-6596/385/1/012015.

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37

Hardy, Lew, Ross Roberts, Patrick R. Thomas, and Shane M. Murphy. "Test of Performance Strategies (TOPS): Instrument refinement using confirmatory factor analysis." Psychology of Sport and Exercise 11, no. 1 (2010): 27–35. http://dx.doi.org/10.1016/j.psychsport.2009.04.007.

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38

Driessen, H., M. I. J. Haneef, G. W. Harris, B. Howlin, G. Khan, and D. S. Moss. "RESTRAIN: restrained structure-factor least-squares refinement program for macromolecular structures." Journal of Applied Crystallography 22, no. 5 (1989): 510–16. http://dx.doi.org/10.1107/s0021889889004097.

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39

Olatunji, Bunmi O., Nathan L. Williams, David F. Tolin, et al. "The Disgust Scale: Item analysis, factor structure, and suggestions for refinement." Psychological Assessment 19, no. 3 (2007): 281–97. http://dx.doi.org/10.1037/1040-3590.19.3.281.

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40

Floyd, Frank J., and Keith F. Widaman. "Factor analysis in the development and refinement of clinical assessment instruments." Psychological Assessment 7, no. 3 (1995): 286–99. http://dx.doi.org/10.1037/1040-3590.7.3.286.

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41

Liu, Xinfeng, and Qing Nie. "Compact integration factor methods for complex domains and adaptive mesh refinement." Journal of Computational Physics 229, no. 16 (2010): 5692–706. http://dx.doi.org/10.1016/j.jcp.2010.04.003.

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42

Chandrashekar, T., M. K. Muralidhara, K. T. Kashyap, and P. Raghothama Rao. "Effect of growth restricting factor on grain refinement of aluminum alloys." International Journal of Advanced Manufacturing Technology 40, no. 3-4 (2009): 234–41. http://dx.doi.org/10.1007/s00170-007-1336-x.

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43

Matulis, C. E., and J. C. Taylor. "Intensity Calibration Curves for Bragg-Brentano X-Ray Diffractometers." Powder Diffraction 7, no. 2 (1992): 89–94. http://dx.doi.org/10.1017/s0885715600018297.

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AbstractAn algorithm has been derived, forming the basis of a computer program called BBCCURV, which calculates a Bragg-Brentano X-ray diffractometer intensity correction curve (intensity correction factor Kivs. 2θi) given the diffractometer and sample dimensions, and the effective (not theoretical) linear absorption coefficient of the sample. Use of this calibration curve gives a set of intensity data free from aberrations, which are caused mainly by sample transparency, curvature of the diffraction cones passing through the receiving slit and possible beam overflow past the specimen at low a

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44

McWilliams, Lachlan A., John Kowal, Donald Sharpe, and Bruce D. Dick. "Psychometric Evaluation and Refinement of the Pain Response Preference Questionnaire." Pain Research and Management 19, no. 1 (2014): 42–48. http://dx.doi.org/10.1155/2014/532678.

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BACKGROUND: The Pain Response Preference Questionnaire (PRPQ) assesses preferences regarding pain-related social support. The initial factor analytical study of the PRPQ produced four empirically supported scales labelled Solicitude, Management, Encouragement and Suppression. A second study produced similar findings, but suggested that the Management and Encouragement scales be combined into a single scale labelled Activity Direction.OBJECTIVES: To use factor analytical methods to evaluate these competing configurations of the PRPQ (ie, three versus four scales) and to further refine the measu

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45

SÁNCHEZ TERRAF, PEDRO. "BOOLEAN FACTOR CONGRUENCES AND PROPERTY (*)." International Journal of Algebra and Computation 21, no. 06 (2011): 931–50. http://dx.doi.org/10.1142/s021819671100656x.

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A variety [Formula: see text] has Boolean factor congruences (BFC) if the set of factor congruences of any algebra in [Formula: see text] is a distributive sublattice of its congruence lattice; this property holds in rings with unit and in every variety which has a semilattice operation. BFC has a prominent role in the study of uniqueness of direct product representations of algebras, since it is a strengthening of the refinement property. We provide an explicit Mal'cev condition for BFC. With the aid of this condition, it is shown that BFC is equivalent to a variant of the definability proper

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46

Lu, De Hong, Ming Zhou, Shao Sheng Wei, Ye Hua Jiang, and Rong Zhou. "Effect of Friction Temperature on Spheroidization and Refinement of Si Particles in Hypereutectic Al-Si Alloys." Advanced Materials Research 152-153 (October 2010): 102–7. http://dx.doi.org/10.4028/www.scientific.net/amr.152-153.102.

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The effect of the temperature at the friction surface on spheroidization and refinement of Si particles in hypereutectic Al-30Si alloys was investigated. Al-Si samples as cast were first preheated to 15°C, 100 °C, 300 °C and 500 °C, respectively, then rubbed against a steel counterface for 5 min under a normal pressure of 50N. Refined layers where all the Si particles were broken to 0.71-0.87μm in diameter and spheroidized simultaneously to 0.69-0.74 in shape factor were found in the friction surface of the samples. As the preheating temperature increased, the refinement effect was gradually w

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Schmid, Siegbert, Ray L. Withers, Deborah Corker, and Pierre Baules. "Towards a unified description of the AMOB2O5 (A = K, Rb, Cs, Tl; M = Nb, Ta) family of compounds." Acta Crystallographica Section B Structural Science 56, no. 4 (2000): 558–64. http://dx.doi.org/10.1107/s0108768100002871.

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Single-crystal X-ray diffraction data (Mo Kα radiation) are used to re-refine the structure of RbNbOB2O5, rubidium niobium oxo pyroborate. The structure is refined as an incommensurate modulated structure with superspace group symmetry Pmn21(0,0.4,0)s and lattice parameters a = 7.406 (2), b = 3.939 (2) and c = 9.475 (2) Å. Refinement on 3242 unique reflections converged to R = 0.031, while a previous conventional superstructure refinement led to R = 0.090. This lowering of the R factor goes hand-in-hand with a substantial reduction in the number of refined parameters. The refinement strongly s

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Burla, Maria Cristina, Benedetta Carrozzini, Giovanni Luca Cascarano, Carmelo Giacovazzo, and Giampiero Polidori. "Solving proteins at non-atomic resolution by direct methods: update." Journal of Applied Crystallography 50, no. 4 (2017): 1048–55. http://dx.doi.org/10.1107/s1600576717007300.

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Direct methods can be used to solve proteins of great structural complexity even when diffraction data are at non-atomic resolution. However, one of the main obstacles to the wider application of direct methods is that they reliably phase only a small fraction of the observed reflections, those with a sufficiently large value of the normalized structure factor amplitude. The subsequent phase expansion and refinement required for full structure solution are difficult. Here a new phase refinement procedure is described, which combines (1–2) difference Fourier synthesis with electron density modi

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Novelli, Giulia, Konstantin V. Kamenev, Helen E. Maynard-Casely, Simon Parsons, and Garry J. McIntyre. "Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate." IUCrJ 9, no. 1 (2021): 73–85. http://dx.doi.org/10.1107/s2052252521010708.

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Single-crystal X-ray and neutron diffraction data are usually collected using separate samples. This is a disadvantage when the sample is studied at high pressure because it is very difficult to achieve exactly the same pressure in two separate experiments, especially if the neutron data are collected using Laue methods where precise absolute values of the unit-cell dimensions cannot be measured to check how close the pressures are. In this study, diffraction data have been collected under the same conditions on the same sample of copper(II) sulfate pentahydrate, using a conventional laborator

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Wang, Ke, Chunfang Zhao, Yihuan Song, Mingjie Wang, and Fei Wang. "Dual Grain Refinement Effect for Pure Aluminum with the Addition of Micrometer-Sized TiB2 Particles." Materials 17, no. 17 (2024): 4337. http://dx.doi.org/10.3390/ma17174337.

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The inefficiency of grain refinement processes has traditionally been attributed to the limited utilization of heterogeneous nucleation particles within master alloy systems, resulting in the formation of abundant inactive particles. This study aims to investigate the alternative influences of particles by incorporating external micrometer-sized TiB2 particles into the grain refinement process. Through a series of experiments, the refinement efficiency, grain refinement mechanism, and resultant microstructure of TiB2 particle-induced grain refinement specimens are comprehensively examined usin

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