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Early stages of phase separation using three‐dimensional atom probe and atomistic modelling
Author(s) -
Slabanja Mattias,
Angenete Johan,
Stiller Krystyna,
Carling Karin M.,
Wahnström Göran,
Andrén HansOlof
Publication year - 2007
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.2485
Subject(s) - atom probe , alloy , monte carlo method , cluster analysis , materials science , statistical physics , atom (system on chip) , molecular dynamics , experimental data , phase (matter) , thermodynamics , chemistry , physics , computer science , computational chemistry , metallurgy , artificial intelligence , statistics , mathematics , embedded system , organic chemistry
The early stages of clustering in Al‐14.8 Mg alloy have been studied using atomistic modelling and 3DAP analysis. Atomistic modelling was based on first‐principles quantum mechanical calculations and Monte Carlo (MC) based techniques. A good agreement between the experimental results and simulated data was obtained showing the appropriateness of the theoretical approach used. It has been shown that after 720 h at 35 °C (308 K) clustering of Mg was clearly detectable in the experimental alloy. The simulated data after 200 MC steps corresponded well to the experimental results obtained after ageing for 720 h. Copyright © 2007 John Wiley & Sons, Ltd.