Principles and applications of powder diffraction (Chichester; Ames, 2008). - ОГЛАВЛЕНИЕ / CONTENTS
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ОбложкаPrinciples and applications of powder diffraction / ed. by A.Clearfield, J.Reibenspies, N.Bhuvanesh. - Chichester; Ames: John Wiley and Sons, Ltd., 2008. - x, 386 p.: ill. - Incl. bibl. ref. - Ind.: p.381-386. - ISBN-10 1-4051-6222-8; ISBN-13 978-1-4051-6222-7
 

Оглавление / Contents
 
Preface ....................................................... ix
List of Contributors .......................................... xi
1  An Overview of Powder Diffraction ........................... 1
   Lachlan M.D. Cranswick
   1.1  Introduction ........................................... 1
   1.2  Range of fields using powder diffraction ............... 6
   1.3  Advantages of powder diffraction ....................... 6
   1.4  Limitations of powder diffraction ..................... 17
   1.5  Pitfalls, misconceptions and requirements ............. 28
   1.6  Comparison to single-crystal diffraction .............. 32
   1.7  Applications using powder diffraction ................. 37
   1.8  Conclusion ............................................ 58
   Acknowledgments ............................................ 58
   References ................................................. 58
   Appendix A. 1 List of available software relevant to
   powder diffraction ......................................... 62

2  Introduction to Diffraction ................................ 73
   Abraham Clearfield
   2.1  Introduction to X-ray diffraction ..................... 73
   2.2  Solving the geometric problem ......................... 77
   2.3  Scattering theory and treatment of X-ray 
        diffraction data ...................................... 88
   2.4  The intensity formula (Nuffield, 1966) ................ 95
   2.5  The reciprocal lattice (Buerger, 1942; Ladd and 
        Palmer, 2003) ......................................... 97
   2.6  Crystal symmetry and space groups (Buerger, 1971; 
        Hammond, 2004) ....................................... 102
   References ................................................ 121
   
3  Practical Aspects ......................................... 123
   Joseph H. Reibenspies and Nattamai Bhuvanesh
   3.1  Generation of X-rays: general concepts and
        terminology .......................................... 123
   3.2  Typical laboratory experimental setups ............... 126
   3.3  X-ray optics: monochromators and Gobel mirrors ....... 132
   3.4  Detection of X-rays: general concepts and
        terminology .......................................... 132
   3.5  Specimen mounting methods: general concepts and
        terminology .......................................... 143
   3.6  Data collection: general concepts .................... 150
   3.7  Pitfalls and errors .................................. 154
   References ................................................ 155

4  Profile Analysis .......................................... 158
   Arnt Kern
   4.1  Introduction ......................................... 158
   4.2  Origin of line profile shapes ........................ 158
   4.3  Convolution-based profile fitting .................... 178
   References ................................................ 196

5  Introduction to Non-Laboratory Radiation Sources .......... 199
   Peter J. Chupas and Karena W. Chapman
   5.1  Introduction to non-laboratory radiation sources ..... 199
   5.2  Synchrotron radiation instrumentation ................ 209
   5.3  Neutron diffraction instrumentation .................. 217
   5.4  Resources ............................................ 223
   References ................................................ 223

6  Phase Identification and Quantitative Methods ............. 226
   Pamela Whitfield and Lyndon Mitchell
   6.1  Introduction ......................................... 226
   6.2  Sample preparation for phase ID and quantitative
        analysis ............................................. 227
   6.3  Data collection ...................................... 234
   6.4  Powder diffraction as a fingerprint method ........... 236
   6.5  Phase matching using the powder diffraction file -
        search-match routines ................................ 242
   6.6  Profile fitting ...................................... 246
   6.7  Assigning hkls and cell parameter refinement ......... 248
   6.8  Quantitative phase determination in the absence of 
        structural information ............................... 251
   6.9  Conclusions .......................................... 258
   Acknowledgment ............................................ 258
   References ................................................ 259

7  Structure Solution ........................................ 261
   Armel Le Bail
   7.1  An overview of structure solution by powder
        methods .............................................. 261
   7.2  Indexing a powder diffraction pattern: 
        a bottleneck ......................................... 264
   7.3  Space group determination, intensities extraction .... 274
   7.4  Classical (Patterson and direct) methods of
        structure solution ................................... 280
   7.5  Direct space methods of structure solution ........... 289
   7.6  Structure prediction and powder diffraction .......... 297
   7.7  Structure solution from multiple powder patterns 
        and  multiple techniques ............................. 299
   7.8  Conclusion ........................................... 301
   References ................................................ 302

8  Structure Refinement ...................................... 310
   James A. Kaduk
   8.1  An introduction to Rietveld refinement ............... 310
   8.2  Statistical and graphical measures of a refinement ... 311
   8.3  Functions for describing peak shapes, backgrounds,
        and diffuse scattering ............................... 317
   8.4  Refinement strategies ................................ 323
   8.5  Use of chemical knowledge in Rietveld refinement -
        organic examples ..................................... 326
   8.6  Use of chemical knowledge in Rietveld refinement -
        inorganic examples ................................... 332
   8.7  X-ray/neutron combined refinement - inorganic
        examples ............................................. 346
   8.8  Quantitative analysis by Rietveld refinement ......... 352
   8.9  Limitations of Rietveld refinement ................... 360
   Acknowledgments ........................................... 361
   References ................................................ 361

9  Other Topics .............................................. 365
   E. Andrew Payzant
   9.1  Size/strain determination ............................ 365
   9.2  Non-ambient diffraction methods (temperature, 
        pressure, humidity) .................................. 369
   9.3  In situ diffraction experiments ...................... 372
   9.4  An introduction to PDF analysis ...................... 376
   9.5  Summary .............................................. 378
   References ................................................ 378
   
Index ........................................................ 381


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