Teoretical Tools for Practical ALCHEMI

Abstract

Precisely known atomic scattering factors are essential for accurate atom location by channelling enhanced microanalysis (ALCHEMI) based on inner-shell ionization.1 For ALCHEMI using energy dispersive x-ray analysis (EDX), first principles calculations of ionization cross sections, realistically modeling the “delocalization” of the ionization interaction, give excellent agreement with experiment.2 Such calculations are complex and computationally intensive. Hence, simple analytic forms are often assumed to describe the ionization potential. However such analytic forms require prior knowledge of the “delocalization” of the effective ionization interaction. Such an approach assumes that the precise shape of the ionization potential is not important but that at least the half width at half maximum (HWHM) should be accurately estimated, for example using estimates of the HWHM from root-mean-square impact parameters for ionization. However this is generally not a good approximation3 and we have provided more realistic estimates (Fig. 1).