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4 Simulating experimental data

Reinhard B. Neder and Thomas Proffen

in Diffuse Scattering and Defect Structure Simulations: A cook book using the program DISCUS

Published in print:
2008
Published Online:
September 2008
ISBN:
9780199233694
eISBN:
9780191715563
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199233694.003.0004
Subject:
Physics, Crystallography: Physics

In most cases, simulations of disordered materials are performed to understand experimental observations, in this case diffraction data. This chapter discusses the calculation of several experimental ... More


1 Introduction

Reinhard B. Neder and Thomas Proffen

in Diffuse Scattering and Defect Structure Simulations: A cook book using the program DISCUS

Published in print:
2008
Published Online:
September 2008
ISBN:
9780199233694
eISBN:
9780191715563
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199233694.003.0001
Subject:
Physics, Crystallography: Physics

This chapter gives a brief introduction into diffuse scattering and provides a discussion of disordered materials within the scope of this book.


Analysis of the molecular short‐range order

Naomi E. Chayen, John R. Helliwell, and Edward H. Snell

in Macromolecular Crystallization and Crystal Perfection

Published in print:
2010
Published Online:
May 2010
ISBN:
9780199213252
eISBN:
9780191707575
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199213252.003.0010
Subject:
Physics, Crystallography: Physics

Whilst the transition from short‐range order to long‐range order is not a sharp transition, i.e. there is a steady progression, there are metrics to judge the shorter‐range effects. These are ... More


STRUCTURE

Ted Janssen, Gervais Chapuis, and Marc de Boissieu

in Aperiodic Crystals: From Modulated Phases to Quasicrystals

Published in print:
2007
Published Online:
September 2007
ISBN:
9780198567776
eISBN:
9780191718335
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198567776.003.0004
Subject:
Physics, Crystallography: Physics

This chapter discusses the methods for determining the structure of crystals. Topics covered include diffraction techniques, determination of modulated phases and composites, structure determination ... More


Diffuse scattering – thermal, short-range order, gaseous, liquid, and amorphous scattering

Erich H. Kisi and Christopher J. Howard

in Applications of Neutron Powder Diffraction

Published in print:
2008
Published Online:
January 2009
ISBN:
9780198515944
eISBN:
9780191705663
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198515944.003.0010
Subject:
Physics, Condensed Matter Physics / Materials

This chapter deals with diffuse scattering attributable to departures from perfect crystallinity and from gaseous, liquid, or amorphous states. First, the way in which thermal vibration of atoms ... More


Physical properties

Ted Janssen, Gervais Chapuis, and Marc de Boissieu

in Aperiodic Crystals: From Modulated Phases to Quasicrystals: Structure and Properties

Published in print:
2018
Published Online:
August 2018
ISBN:
9780198824442
eISBN:
9780191863288
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198824442.003.0005
Subject:
Physics, Crystallography: Physics, Condensed Matter Physics / Materials

Physical properties of aperiodic crystals present some theoretical challenges due to the lack of three-dimensional periodicity. For the description of the structure there is a periodic representation ... More


Structure

Ted Janssen, Gervais Chapuis, and Marc de Boissieu

in Aperiodic Crystals: From Modulated Phases to Quasicrystals: Structure and Properties

Published in print:
2018
Published Online:
August 2018
ISBN:
9780198824442
eISBN:
9780191863288
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198824442.003.0004
Subject:
Physics, Crystallography: Physics, Condensed Matter Physics / Materials

This chapter discusses the X-ray and neutron diffraction methods used to study the atomic structures of aperiodic crystals, addressing indexing diffraction patterns, superspace, ab initio methods, ... More


Magnetic Diffraction

Andrew T. Boothroyd

in Principles of Neutron Scattering from Condensed Matter

Published in print:
2020
Published Online:
October 2020
ISBN:
9780198862314
eISBN:
9780191895081
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198862314.003.0007
Subject:
Physics, Atomic, Laser, and Optical Physics, Condensed Matter Physics / Materials

The basic concepts of magnetic order in crystals are reviewed, including magnetic unit cells, propagation vectors and magnetic domains. Some commonly-occuring magnetic structures are discussed, such ... More


Analysis of extended inorganic structures

John Evans

in Crystal Structure Analysis: Principles and Practice

Published in print:
2009
Published Online:
September 2009
ISBN:
9780199219469
eISBN:
9780191722516
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199219469.003.0014
Subject:
Physics, Crystallography: Physics

Extended (polymeric) inorganic structures present different problems to crystallographers than molecular structures. The samples are often tiny crystals, atomic scattering powers vary widely, and ... More


Diffraction in the Static Approximation

Andrew T. Boothroyd

in Principles of Neutron Scattering from Condensed Matter

Published in print:
2020
Published Online:
October 2020
ISBN:
9780198862314
eISBN:
9780191895081
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198862314.003.0002
Subject:
Physics, Atomic, Laser, and Optical Physics, Condensed Matter Physics / Materials

The basic principles of crystallography are reviewed, including the lattice, basis and reciprocal lattice. The Bragg diffraction law and Laue equation, which describe coherent scattering from a ... More


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