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Inversion of convergent-beam electron diffraction patterns (1992)

Bird, D. M. ; Saunders, M.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 48 (1992), S. 555-562

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: The problem of recovering the structure factors that contribute to a zone-axis convergent-beam diffraction pattern is discussed. It is shown that an automated matching procedure that minimizes the sum-of-squares difference between experimental and simulated patterns is effective whether one is refining accurate structure factors in a known crystal or attempting ab initio structure determination. The details of the minimization method are analysed and it is shown that a quasi-Newton method that uses analytically derived gradients is particularly effective when several structure factors are varied. The inversion method for ab initio structure determination is tested on the [110] axis of GaP, using simulated patterns as ideal 'experimental' data.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0108767392001843

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