Physics Commons^™

Inversion Of Diffraction Data For Amorphous Materials, Anup Pandey, Parthapratim Biswas, D.A. Drabold

Faculty Publications

The general and practical inversion of diffraction data–producing a computer model correctly representing the material explored–is an important unsolved problem for disordered materials. Such modeling should proceed by using our full knowledge base, both from experiment and theory. In this paper, we describe a robust method to jointly exploit the power of ab initio atomistic simulation along with the information carried by diffraction data. The method is applied to two very different systems: amorphous silicon and two compositions of a solid electrolyte memory material silver-doped GeSe₃. The technique is easy to implement, is faster and yields results much …