Two-level genetic algorithm for X-ray powder diffraction structure analysis


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Abstract

A new evolutionary approach for crystal structure determination of powders based on X-ray diffraction full-profile analysis and genetic algorithm of global optimization is suggested. An investigation of the given algorithm efficiency is carried out on test real-world problems of structure investigation.

About the authors

Y I Yakimov

Email: yar_yakimov@mail.ru

References

  1. David, W. I. F. Structure determination from powder diffraction data / W . I. F . David, K. Shankland // Acta Cryst. 2008. V ol. A64. P . 52-64.
  2. Michalewicz, Z. Genetic Algorithms + Data Structures = Evolution Programs / Z. Michalewicz. Berlin : Springer-Verlag, 1996.
  3. Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data / G. W. Turner, E. Tedesco, K. D. M. Harris et al // Chem. Phys. Lett. 2000. V ol. 321. P . 183-190.
  4. Bish, D. L. Quantitative phase analysis using the R ie tveld method / D. L. Bish, S. A. Howard // J. Appl. Cr yst. 1988. Vol. 21. P . 86-91.
  5. Solovyov, L. A. Full-profile refinement by derivative difference minimization / L. A. Solovyov // J. Appl. Cryst. 2004. Vol. 37. P . 743-749.
  6. Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on Quantitative Phase Analysis: samples 1a to 1h / I. C. Madsen, N . V . Y . Scarlett, L . M. D. Cr answick, T . Lw in // J. Appl. Cry st. 2001. V ol. 34. P . 409-426.
  7. Crystal Structure of trans-[Pd(NH3)2(NO2)2]: X-ray Pow der Dif fr actio n Analy sis / A. I. Blokhin, L. A. Solovyov , M. L. Blokhina, et al. // Rus. J. Coord. Chem. 1996. Vol. 22. P . 185-189.

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Copyright (c) 2009 Yakimov Y.I.

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