An X-ray Scattering and Simulation Study of the Ordering Kinetics in CuAu

TL;DR

This paper combines numerical simulations and in situ x-ray scattering experiments to investigate the ordering kinetics of CuAu, revealing a subtle competition between the stable tetragonal phase and a metastable modulated phase.

Contribution

It presents a novel integrated approach using electronic structure-based free energy calculations and experimental x-ray scattering to study CuAu ordering kinetics.

Findings

Identification of kinetic competition between phases

Numerical and experimental results are consistent

Insights into phase stability and transition pathways

Abstract

A detailed numerical and experimental study of the ordering of the low temperature tetragonal phase of CuAu is presented. The numerical simulations are based on a coarse-grained free energy derived from electronic structure calculations of CuAu, while the experimental results are obtained from in situ x-ray scattering. Both theoretical and experimental work indicate a subtle kinetic competition between the ordered tetragonal phase and the metastable modulated phase.