A nexus between 3D atomistic data hybrids derived from atom probe microscopy and computational materials science: a new analysis of solute clustering in Al-alloys

TL;DR

This paper introduces a hybrid data approach combining atom probe tomography and density functional theory to analyze solute clusters in Al-alloys, revealing their structure and energetics with improved accuracy.

Contribution

It presents a novel hybrid data method integrating experimental and computational techniques for detailed solute cluster analysis in alloys.

Findings

Spheroidal, compact clusters are energetically favorable.

Hybrid data approach reduces possible configurations.

Clusters are more abundant and stable when spheroidal.

Abstract

Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were characterised by a combination of atom probe tomography and density functional theory, making use of a hybrid data type that combines lattice rectification and data completion to directly input experimental data into atomistic simulations. The clusters input to the atomistic simulations are thus observed experimentally, reducing the number of possible configurations. Our results show that spheroidal, compact clusters are more energetically favourable and more abundant.