Development of data-analysis software for total-reflection high-energy positron diffraction (TRHEPD)

TL;DR

This paper presents new data analysis software for TRHEPD, enabling surface structure determination by solving inverse problems from diffraction data, with potential applications to other diffraction techniques.

Contribution

The development of a versatile software tool for analyzing TRHEPD data and solving inverse problems in surface structure determination.

Findings

Software successfully determines atomic surface structures from diffraction data.

Demonstrated applicability to X-ray and electron diffraction experiments.

Confirmed software functions as intended through technical testing.

Abstract

The present paper reports on the recent activity of the data analysis software development for total-reflection high-energy positron diffraction (TRHEPD), a novel experimental technique for surface structure determination. Experiments using TRHEPD are being conducted intensively at the Slow Positron Facility, Institute of Materials Structure Science, High Energy Accelerator Research Organization, revealing surface structure of interest. The data analysis software provides a solution to the inverse problem in which the atomic positions of a surface structure are determined from the experimental diffraction data (rocking curve). The forward problem is solved by the numerical solution of the partial differential equation in the quantum scattering problem. A technical demonstration with a test problem was carried out to confirm the software functioned as expected. Since the analysis method has a general mathematical foundation, it is also applicable to other experiments, such as X-ray or electron diffraction experiments.