Structural Chart of Copper-Silver Nanoalloys through machine learning

TL;DR

This paper introduces a machine learning framework to map and analyze the structural and compositional space of copper-silver nanoalloys, aiding their rational design by revealing stable structures and thermal stability differences.

Contribution

The study develops a novel computational approach combining molecular dynamics and machine learning to construct a comprehensive structural chart of nanoalloys.

Findings

Created a 3D map of nanoalloy structures and compositions

Revealed differences in thermal stability between nanoalloys and bulk alloys

Provided insights into dominant structures across temperature and composition ranges

Abstract

Nanoalloys (or alloy nanoparticles) are an important class of materials that are promising for their functional properties. However, designing synthesis protocols to control their structure and chemical ordering is rather challenging. Part of this difficulty stems from the lack of information on their metastable and stable structures. Here, we develop a general computational framework to construct a structural chart of nanoalloys using 38-atom AgCu nanoalloys as a model system. Initially, the equilibrium structural distribution is sampled using parallel tempering combined with molecular dynamics (PTMD). Using a machine learning (ML) based approach, the vast number of sampled configurations are classified into various structural classes. This ML approach produces a single three-dimensional map in which all structures and compositions can be visualized and discriminated. Finally, a finite-temperature structural chart is constructed which provides information on the dominant structures across the entire range of compositions and temperatures. In addition, the structural chart reveals significant differences in thermal stability between nanoalloys and bulk alloys. The presented framework provides an effective route to compute and map the vast structural and chemical space of multicomponent nanoparticles, paving the way to the rational design of functional nanoalloys.