Use this URL to cite or link to this record in EThOS: | https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.396462 |
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Title: | Novel methods of structure determination from X-ray powder diffraction data | ||||
Author: | Seaton, Colin Cormack. |
ISNI:
0000 0001 3392 0880
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Awarding Body: | University of Birmingham | ||||
Current Institution: | University of Birmingham | ||||
Date of Award: | 2003 | ||||
Availability of Full Text: |
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Abstract: | |||||
The determination of crystal structures from powder diffraction data is a field
that is rapidly expanding due to a range of computational and experimental
developments. A major driving force of this expansion is the continuing development
of direct space methods of structure solution. This work will show the development
of the program POSSUM as a suite of direct space structure determination methods
and its subsequent successful application to a number of molecular organic and
inorganic materials whose crystal structures were previously unknown.
Direct space methods utilise global optimisation algorithms to locate the
crystal structure. This work describes the successful application of the differential
evolution optimisation algorithm to structure determination from powder diffraction.
Differential evolution is shown to be a robust and efficient optimisation technique
with the limited number of control parameters associated with the method ensuring
that optimisation of the searching is easily achieved.
Investigation into improving the computer performance of the method also
focused on reduction of the time taken to evaluate agreement between experimental
and calculated patterns through the application of the discrete wavelet transform.
This effectively reduces the number of points in the powder pattern, yet retains the
same level of information as the original data set and is shown to illustrate good
discrimination between solutions generated in a direct space structure solution.
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Supervisor: | Not available | Sponsor: | Not available | ||
Qualification Name: | Thesis (Ph.D.) | Qualification Level: | Doctoral | ||
EThOS ID: | uk.bl.ethos.396462 | DOI: | Not available | ||
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