Monte Carlo Simulation of Energy-Dispersive X-Ray Fluorescence and Applications

Abstract

Four key components with regards to Monte Carlo Library Least Squares (MCLLS) have been developed by the author. These include: a comprehensive and accurate Monte Carlo simulation code – CEARXRF5 with Differential Operators (DO) and coincidence sampling, Detector Response Function (DRF), an integrated Monte Carlo – Library Least-Squares (MCLLS) Graphical User Interface (GUI) visualization System (MCLLSPro) and a new reproducible and flexible benchmark experiment setup. All these developments or upgrades enable the MCLLS approach to be a useful and powerful tool for a tremendous variety of elemental analysis applications.

CEARXRF, a comprehensive and accurate Monte Carlo code for simulating the total and individual library spectral responses of all elements, has been recently upgraded to version 5 by the author. The new version has several key improvements: input file format fully compatible with MCNP5, a new efficient general geometry tracking code, versatile source definitions, various variance reduction techniques (e.g. weight window mesh and splitting, stratifying sampling, etc.), a new cross section data storage and accessing method which improves the simulation speed by a factor of four and new cross section data, upgraded differential operators (DO) calculation capability, and also an updated coincidence sampling scheme which including K-L and L-L coincidence X-Rays, while keeping all the capabilities of the previous version. The new Differential Operators method is powerful for measurement sensitivity study and system optimization. For our Monte Carlo EDXRF elemental analysis system, it becomes an important technique for quantifying the matrix effect in near real time when combined with the MCLLS approach.

An integrated visualization GUI system has been developed by the author to perform elemental analysis using iterated Library Least-Squares method for various samples when an initial guess is provided. This software was built on the Borland C++ Builder platform and has a user-friendly interface to accomplish all qualitative and quantitative tasks easily. That is to say, the software enables users to run the forward Monte Carlo simulation (if necessary) or use previously calculated Monte Carlo library spectra to obtain the sample elemental composition estimation within a minute. The GUI software is easy to use with user-friendly features and has the capability to accomplish all related tasks in a visualization environment. It can be a powerful tool for EDXRF analysts.

A reproducible experiment setup has been built and experiments have been performed to benchmark the system. Two types of Standard Reference Materials (SRM), stainless steel samples from National Institute of Standards and Technology (NIST) and aluminum alloy samples from Alcoa Inc., with certified elemental compositions, are tested with this reproducible prototype system using a 109Cd radioisotope source (20mCi) and a liquid nitrogen cooled Si(Li) detector. The results show excellent agreement between the calculated sample compositions and their reference values and the approach is very fast.

The funding of this work is provided by the Center for Engineering Application of Radioisotopes (CEAR) at North Carolina State University (NCSU).