Debye equation versus Whole Powder Pattern Modelling: Real versus reciprocal space modelling of nanomaterials

Real space methods like the Debye equation are increasingly being employed as an alternative to traditional Line Profile Analysis (LPA) techniques for the study of size and train effects in nanomaterials. Until recently, the use of this technique in modelling was indered by the time necessary to complete a calculation. This limitation encouraged development of the alternative, reciprocal-space Whole Powder Pattern Modelling, which on the other hand lacks physical validation when applied to the study of very small atomic clusters (＜5nm). A necessary proper comparison between these two approaches is proposed here to highlight the limits and potentials of each method.