IUCr journals

Reliability of Monte Carlo simulations of disordered structures optimized with evolutionary algorithms exemplified with diffuse scattering from La0.70(1)(Al0.14(1)I0.86(1))

Acta Cryst. (2008). A64, 641-653 (doi.org/10.1107/S0108767308026184)

[Local relaxations in an isolated cluster] Local relaxations within an isolated AlLa6I12 cluster
Complex disorder and corresponding diffuse scattering from the compound La0.70(1)(Al0.14(1)I0.86(1)) was taken as the basis for investigating the reliability, reproducibility and influence of refinement parameters of evolutionary algorithm refinements of Monte Carlo simulations. Using the same diffuse scattering data set, a model relying on reasonable a priori knowledge about the real structure was used, as well as one that includes no presumptions except the average structure and the chemical composition. To strengthen the complementary character of the approaches, two different evolutionary algorithms were employed.

T. Weber, A. Simon, H. Mattausch, L. Kienle and O. Oeckler