2017/01/09 by Baptiste Gault, Xiang Yuan Cui, Xiangyuan Cui +7
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advanced Materials Characterization Techniques #Alloy #Aluminum Alloy Microstructure Properties #Atom (system on chip) #Atom probe #Chemical physics #Chemistry #Cluster analysis #Computational chemistry #Computer science #Density functional theory #Hardening (computing) #Lattice (music) #Materials science #Metallurgy #Microstructure and mechanical properties #Molecular dynamics #Nanotechnology #Physics #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.scriptamat.2017.01.011
16 pages, 4 figures, published in Scripta Materialia, Jan 2017
arxiv created 2017/01/09 · arxiv updated 2017/01/11 · openalex publication_date 2017/01/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.