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

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.

16 pages, 4 figures, published in Scripta Materialia, Jan 2017

References in corpus (6)

• Complex Precipitation Pathways in Multi-Component Alloys
• Spatial resolution in atom probe tomography
• Atom probe microscopy investigation of Mg site occupancy within δ precipitates in an Al Mg Li alloy
• Phase Field Crystal Modeling as a Unified Atomistic Approach to Defect Dynamics
• Best-Fit Ellipsoids of Atom-Probe Tomographic Data to Study Coalescence of Gamma Prime (L1_2) Precipitates in Ni-Al-Cr
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Cited by in corpus (4)

• Metrology of small particles and solute clusters by atom probe tomography
• Clustering kinetics during natural ageing of Al-Cu based alloys with (Mg, Li) additions
• The Benefits of Trace Cu in Wrought Al-Mg Alloys
• Reflections on the spatial performance of atom probe tomography in the analysis of atomic neighbourhoods