Analyzing the Internal Structure of Metallic Glasses through X-ray Absorption Fine Structure (XAFS) Spectroscopy

This project aims to independently find the structure of metallic glasses through theoretical and experimental measures to see if current theoretical simulations yield the same structures as measured through experimental techniques. This is achieved by analyzing the accuracy of current molecular dynamics (MD) simulations to predict the amorphous structure of metallic glasses as characterized by x-ray absorption fine structure (XAFS) spectroscopy experiments. The influence of composition and processing techniques on the final structure is being explored on metallic glasses made from Ni, Co, Ta, and Nb. This project utilizes Large-scale Atomic/Molecular Massively Parallel Simulator (http://lammps.sandia.gov/), a MD software, to build the structures and Larch (Matthew Newville 2013) for data analysis. Used as a Python package, Larch gives us full control of the usage and implementation of our code.
We are analyzing how closely the computer-generated structures matches with experimentally measured XAFS spectra. The validity of the computational approach has been tested using the pure crystalline solids.

M. Newville, “Larch: An Analysis Package for XAFS and Related Spectroscopies,” J. Phys. Conf. Ser., vol. 430, p. 8, 2013.