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Applicability Analysis of Assessment Methods for Morphological Parameters of Corroded Steel Bars
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A modified X-Y method.

Y Chen1, W P Su

  • 1Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, TX 77204, USA.

Acta Crystallographica. Section A, Foundations of Crystallography
|October 27, 2001
PubMed
Summary
This summary is machine-generated.

The X-Y method refines X-ray crystallography phase determination by minimizing a cost function. This approach successfully determined structures with up to 176 atoms.

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Determining the phase of X-ray reflections is crucial for solving crystal structures.
  • Traditional phase determination methods can be challenging, especially for complex structures.

Purpose of the Study:

  • To present and validate the X-Y method for solving unknown phases in X-ray reflections.
  • To demonstrate the efficacy of the X-Y method in structure determination.

Main Methods:

  • Minimizing a cost function (the X-Y function) of the phases.
  • Supplementing the cost function with a residual term.
  • Utilizing simulated annealing for minimization by varying atomic positions.

Main Results:

  • Successfully carried out trial calculations for structures.
  • Demonstrated successful structure determination for systems containing up to 176 non-hydrogen atoms.

Conclusions:

  • The X-Y method is a viable approach for X-ray crystallography phase problem.
  • The method, enhanced with a residual term and simulated annealing, is effective for complex structures.