Research data supporting "The assessment of local lattice strains in alloys using total scattering"

Data associated with publication "The assessment of local lattice strains in alloys using total scattering" Data contains a series of pair distribution function peaks, simulated under different sets of assumptions (as described in the paper). These include: Different methods of simulation: - Sum of Gaussian model (SGM) - assuming the first PDF peaks can be modelled by a sum of Gaussian partials - Spring model - Simulating a large box model using morse potential energy for each of the partials, with different equilbrium r values: Under changes in different variables: - Concentration - Varying the conctration of A(x)B(1-x) from x = 0 to 1 (in steps of 0.05) [in this case B is assumed to have a radius 5% larger than a with r_A=1.245 Angstrom and r_B=1.30725 Angstroms. These are carried out with no ordering in the system. - Ordering - Varying the nearest neighbour AB Warren-Cowley parameter from 0 (random) to -1/3 (ordered). These simulations are carried out for an alloy of composition AB, with the radii assumed previously. - r - Under different variations in the relative size of the atomic radii of atoms A and B. These are often also carried out under specific concentration ratios (AB, A2B, A3B) and with no ordering in the system. These simulations were also carried out with under different conditions of the relative scattering power of atoms A and B. These are indicated as: AeqB - the scattering lengths of the two atoms are the same AlB - the scattering length of A is less than B; B is twice as scattering as A AgB - the scattering length of A is great than B; A is twice as scattering as B Additional notes of the files names and headers can be found in "Notes_on_data.txt"