Setembro 2024 vol. 10 num. 1 - XIII Workshop de Cristalografia Aplicada a Ciências e Engenharia de Materiais

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Princípios básicos de cristalografia e difração de raios X na caraterização de materiais

Basic Principles of Crystallography and X-ray Diffraction in Materials Characterization

Bezzon, V. D. N. ;

Extendido:

A técnica de difração de raios X é fundamental na caraterização de materiais, sejam eles cristalinos, nanocristalinos ou mesmo amorfos. Sendo uma técnica fundamental, a sua utilização está a expandir-se cada vez mais em vários domínios. O objetivo deste trabalho é apresentar, especialmente a novos utilizadores interessados na técnica, os princípios básicos da cristalografia e da própria técnica, bem como o potencial da sua utilização na caraterização de materiais.

Extendido:

The X-ray diffraction technique is fundamental in the characterization of materials, whether they are crystalline, nanocrystalline, or even amorphous. As a key technique, its use is increasingly expanding across various fields. The goal of the present work is to introduce, especially to new users interested in the technique, the basic principles of both crystallography and the technique itself, as well as the potential of its use in materials’ characterization.

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Palavras-chave: Cristalografia, difração de raios X, caraterização de materiais,

Palavras-chave: Crystallography, X-ray diffraction, materials characterization,

DOI: 10.5151/13wcacem-002

Referências bibliográficas
  • [1] " E. Arunan et al., “Definition of the hydrogen bond (IUPAC Recommendations 2011),” Pure and Applied Chemistry, vol. 83, no. 8, pp. 1637–1641, Jul. 2011, doi: 10.1351/PAC-REC-10-01-02.
  • [2] Gerald Burns and A.M. Glazer, Space Groups for Solid State Scientists. Elsevier, 2013. doi: 10.1016/C2011-0-05712-5.
  • [3] Vitalij K. Pecharsky and Peter Y. Zavalij, Fundamentals of Powder Diffraction and Structural Characterization of Materials. Boston, MA: Springer US, 2009. doi: 10.1007/978-0-387-09579-0.
  • [4] A. Altomare, C. Cuocci, C. Giacovazzo, A. Moliterni, and R. Rizzi, “QUALX : a computer program for qualitative analysis using powder diffraction data,” J Appl Crystallogr, vol. 41, no. 4, pp. 815–817, Aug. 2008, doi: 10.1107/S0021889808016956.
  • [5] T. Degen, M. Sadki, E. Bron, U. König, and G. Nénert, “The HighScore suite,” Powder Diffr, vol. 29, no. S2, pp. S13–S18, Dec. 2014, doi: 10.1017/S0885715614000840.
  • [6] Oxford Cryosystems, “Crystallographica Search-Match,” J Appl Crystallogr, vol. 32, no. 2, pp. 379–380, Apr. 1999, doi: 10.1107/S0021889899004124.
  • [7] C. R. Groom, I. J. Bruno, M. P. Lightfoot, and S. C. Ward, “The Cambridge Structural Database,” Acta Crystallogr B Struct Sci Cryst Eng Mater, vol. 72, no. 2, pp. 171–179, Apr. 2016, doi: 10.1107/S2052520616003954.
  • [8] A. Belsky, M. Hellenbrandt, V. L. Karen, and P. Luksch, “New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design,” Acta Crystallogr B, vol. 58, no. 3, pp. 364–369, Jun. 2002, doi: 10.1107/S010876810200694
  • [9] P. S. White, J. R. Rodgers, and Y. Le Page, “CRYSTMET: a database of the structures and powder patterns of metals and intermetallics,” Acta Crystallogr B, vol. 58, no. 3, pp. 343–348, Jun. 2002, doi: 10.1107/S0108768102002902.
  • [10] S. Gražulis et al., “Crystallography Open Database – an open-access collection of crystal structures,” J Appl Crystallogr, vol. 42, no. 4, pp. 726–729, Aug. 2009, doi: 1107/S0021889809016690.
  • [11] V. D. N. Bezzon, R. da S. Pinto, G. L. B. de Araújo, J. C. de Lima, and F. F. Ferreira, “Describing the Influence of Ball-milling on the Amorphization of Flubendazole Using the PDF and RMC Methods with X-ray Powder Diffraction Data,” J Pharm Sci, vol. 111, no. 11, pp. 3054–3063, Nov. 2022, doi: 10.1016/j.xphs.2022.06.018.
  • [12] V. D. N. Bezzon, F. F. Ferreira, and J. C. de Lima, “Local atomic structure determination of the amorphous verapamil HCl drug,” J Non Cryst Solids, vol. 565, p. 120856, Aug. 2021, doi: 10.1016/j.jnoncrysol.2021.120856.
  • [13] H. M. Rietveld, “A profile refinement method for nuclear and magnetic structures,” J Appl Crystallogr, vol. 2, no. 2, pp. 65–71, Jun. 1969, doi: 10.1107/S0021889869006558.
  • [14] T. Egami and S. Billinge, Underneath the Bragg Peaks: Structural Analysis of
  • [15] XIII WORKSHOP DE CRISTALOGRAFIA APLICADA A
  • [16] ENGENHARIA E CIÊNCIAS DOS MATERIAIS
  • [17] Julho 2024
  • [18] Complex Materials, 2nd ed. San Diego: Pergamon, 2012.
  • [19] [15] T. Egami and S. J. L. Billinge, “Underneath the Bragg Peaks,” Materials Today, vol. 6, no. 6, p. 57, Jun. 2003, doi: 10.1016/S1369-7021(03)00635-7.
  • [20] [16] R. J. Hill and C. J. Howard, “Quantitative phase analysis from neutron powder diffraction data using the Rietveld method,” J Appl Crystallogr, vol. 20, no. 6, pp. 467–474, Dec. 1987, doi: 10.1107/S0021889887086199.
  • [21] [17] G. W. Stinton and J. S. O. Evans, “Parametric Rietveld refinement,” J Appl Crystallogr, vol. 40, no. 1, pp. 87–95, Feb. 2007, doi: 10.1107/S0021889806043275.
  • [22] [18] B. H. Toby, “R factors in Rietveld analysis: How good is good enough?,” Powder Diffr, vol. 21, no. 1, pp. 67–70, Mar. 2006, doi: 10.1154/1.2179804.
  • [23] [19] A. A. Coelho, “TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++,” J Appl Crystallogr, vol. 51, no. 1, pp. 210–218, 2018, doi: 10.1107/S1600576718000183.
  • [24] [20] B. H. Toby and R. B. Von Dreele, “GSAS-II : the genesis of a modern open-source all purpose crystallography software package,” J Appl Crystallogr, vol. 46, no. 2, pp. 544–549, Apr. 2013, doi: 10.1107/S0021889813003531.
  • [25] [21] T. Dykhne, R. Taylor, A. Florence, and SimonJ. L. Billinge, “Data Requirements for the Reliable Use of Atomic Pair Distribution Functions in Amorphous Pharmaceutical Fingerprinting,” Pharm Res, vol. 28, no. 5, pp. 1041–1048, 2011, doi: 10.1007/s11095-010-0350-0.
  • [26] [22] S. J. L. Billinge et al., “Characterisation of amorphous and nanocrystalline molecular materials by total scattering,” CrystEngComm, vol. 12, no. 5, pp. 1366–1368, 2010, doi: 10.1039/B915453A"
Como citar:

Bezzon, V. D. N.; "Princípios básicos de cristalografia e difração de raios X na caraterização de materiais", p. 7-13 . In: . São Paulo: Blucher, 2024.
ISSN 2358-9337, DOI 10.5151/13wcacem-002

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