Theoretical formulation of amorphous radial distribution function based on wavelet transformation

What is it about?

The prediction of amorphous materials atomic structure is difficult to be obtained. This difficulty appears due to the lack of long range order in the amorphous materials atomic structure. One of the reliable methods to obtain the prediction of amorphous materials atomic structure is the so-called Radial Distribution Function (RDF). The RDF is basically counts the number of atoms in each radial distance from an arbitrarily chosen reference atom. Scientists and Engineers who deal with amorphous structure are able to extract the RDF information through X-Ray Diffraction (XRD) analysis and employs the Fourier Transformation (FT). The FT fails in the RDF resolution when the energy of the X-Ray in XRD analysis has quite low energy (below q < 8 A^-1). Therefore, we try to reformulate the RDF using wavelet transformation. The wavelet transform uses wavelet function that we derive from the argument of simple quantum model of interatomic bonding and semi-empirical parameters adjustment to account the interaction term in the atomic level. Here we obtain the small errors to predict the interatomic distance using wavelet RDF to the Ge-Se and Ag-Ge-Se amorphous solids as a sample.

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Why is it important?

This result is very important because we can predict the amorphous structure using the low energy X-Ray source theoretically with low errors. Moreover, we can predict another physical properties that related to the atomic structure of amorphous materials, such as thermal expansion coefficient and mechanical properties more easier.