Rapid identification of structural phases in combinatorial thin-film libraries using x-ray diffraction and non-negative matrix factorization

Abstract

In this work we apply a technique called non-negative matrix factorization (NMF) to the problem of analyzing hundreds of x-ray microdiffraction (microXRD) patterns from a combinatorial materials library. An in-house scanning x-ray microdiffractometer is used to obtain microXRD patterns from 273 different compositions on a single composition spread library. NMF is then used to identify the unique microXRD patterns present in the system and quantify the contribution of each of these basis patterns to each experimental diffraction pattern. As a baseline, the results of NMF are compared to the results obtained using principle component analysis. The basis patterns found using NMF are then compared to reference patterns from a database of known structural patterns in order to identify known structures. As an example system, we explore a region of the Fe-Ga-Pd ternary system. The use of NMF in this case reduces the arduous task of analyzing hundreds of microXRD patterns to the much smaller task of identifying only nine microXRD patterns.