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Ab initio structure solution

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/9780198515944.003.0006
Subject:
Physics, Condensed Matter Physics / Materials

This chapter describes general approaches to the ab initio solution of crystal structures from X-ray or neutron powder diffraction data. The steps in the process, unit cell determination and ... More


NMR Imaging of Materials

Bernhard Blumich

Published in print:
2003
Published Online:
January 2010
ISBN:
9780198526766
eISBN:
9780191709524
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198526766.001.0001
Subject:
Physics, Condensed Matter Physics / Materials

Nuclear magnetic resonance (NMR) imaging of materials is a field of increasing importance. Applications range from fundamental science such as the characterisation of fluid transport in porous rocks, ... More


Global optimization strategies

Kenneth Shankland and William I. F. David

in Structure Determination from Powder Diffraction Data

Published in print:
2006
Published Online:
January 2010
ISBN:
9780199205530
eISBN:
9780191718076
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199205530.003.0015
Subject:
Physics, Condensed Matter Physics / Materials

Global optimisation methods that involve the assessment of multiple trial crystal structures against measured diffraction data offer a powerful alternative to Direct methods of structure solution. ... More


Calculation of Physical Properties Using the OLCAO Method

Wai-yim Ching and Paul Rulis

in Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals

Published in print:
2012
Published Online:
September 2012
ISBN:
9780199575800
eISBN:
9780191740992
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199575800.003.0004
Subject:
Physics, Condensed Matter Physics / Materials

This chapter lists many of the common physical properties that can be easily calculated using the OLCAO method discussed in Chapter 3. The most fundamental quantities are the band structures, density ... More


A Guide to 3D DD Simulations

Ladislas Kubin

in Dislocations, Mesoscale Simulations and Plastic Flow

Published in print:
2013
Published Online:
May 2013
ISBN:
9780198525011
eISBN:
9780191756238
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198525011.003.0004
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses how the critical problems faced by dislocation dynamics simulations are solved. Available references to the technical bases of current nodal and lattice-based simulation codes ... More


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